CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192843_p7 (2535289)

Formula C₆₄H₆₁Cl₂F₅N₉O₆

MW 1218.15

InChIKey AGGHHLIITFMNSV-UHNZDWHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 147

Number_Heavy_Atoms 86

Number_Rings 9

Number_Bonds 155

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 11.2

logP 12.9526

PSA 201.99

MR 330.856

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.13551

PM7_Total_Energy_ev -14987.00907

PM7_Electronic_Energy_ev -218164.30623

PM7_Dipole_Debye 42.39766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 1008.2

PM7_COSMO_Volue_cubic_ang 1380.65

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 6.003

PM7_Global_Hardness_ev 3.0015

PM7_Global_Softness_ev 0.33316674995835416

PM7_Chemical_Potential_ev -6.9605

PM7_Electronigativity_ev 6.9605

PM7_Back_Donation_Energy_ev -0.750375

PM7_Electrophilicity_ev 8.070724679327004

OPENEYE_Name ~{N}-[5-[4-[[4-[[[4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)NCc3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6c[nH]c(=O)cc6C(F)(F)F)N7CC[NH+](CC7)C)c8cccc(c8F)Cl)c9ccc(cc9F)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCc1ccc(cc1)CNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C

InChI 1/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/p+1/fC64H61Cl2F5N9O6/h73-77,79H/q+1

InChI_3D 1S/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/p+1/t53-,55-,57+,63-/m0/s1

AuxInfo 1/1/N:55,56,57,58,59,2,9,17,11,12,13,14,3,4,6,7,8,5,18,10,16,15,49,50,47,48,19,20,21,38,62,60,61,39,1,28,29,22,24,23,25,36,26,40,27,41,37,34,31,32,30,33,53,42,51,35,52,43,44,45,46,64,54,63,85,86,80,81,82,83,84,65,66,72,73,71,70,67,69,68,74,75,76,77,78,79/E:(1,2,3)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)(69,70,71)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;;d2;;;;d11;s12;d5;d8;s2;d10;;;;s3d4;s5d19s22;s6d7;s8d20;s9;s10;s11d12;s13d14;s15;s16;s19d30;s20d31;s21d27;d26;s18d21;d17s35;;;d39;d38s40;s38;s24;s25;s40;;;;s47;s48;s26;s46s51;;s1s27s51s53;;;;;;s28;s29;s53;s41;s55s56s57s62;t1;s39s42;s52s53;s30s47s48;s49s50s58;s32s45;s31s46;s43s60;s44s61;d42;d43;d44;d45;d46;s33s59;s34;s35;s63;s63;s63;s36;s37;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s38;s39;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s61;s62;s62;s66;s67;s70;s71;s72;s73;s69;/rC:-.5071,-20.6134,0;-2.0671,-18.3727,0;3.4716,-3.7628,0;5.2066,-3.7628,0;5.2044,-1.014,0;3.4716,-4.768,0;5.2066,-4.768,0;3.4724,-14.7873,0;-1.1161,-18.6819,0;-.2503,-23.44,0;2.6056,-9.2732,0;4.3406,-9.2732,0;2.6056,-10.2784,0;4.3406,-10.2784,0;5.2088,-.014,0;3.4767,-15.7874,0;-2.8123,-19.0473,0;-.8383,-24.2553,0;3.4693,-1.0114,0;1.7373,-14.7899,0;-2.2454,-23.2402,0;4.3391,-3.2653,0;4.3391,-1.5153,0;4.3391,-5.2757,0;2.6071,-14.2861,0;-.9027,-19.6589,0;-.6628,-22.529,0;3.4731,-8.7757,0;3.4731,-10.7861,0;4.339,.4899,0;2.6069,-16.2912,0;3.4648,-.0063,0;1.7328,-15.7951,0;-1.6574,-22.425,0;-1.648,-20.3335,0;-1.8389,-24.1595,0;-2.6065,-20.0311,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-6.2757,0;2.6071,-13.2861,0;1.7328,-.0038,0;1.7508,-18.545,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;.7638,-20.1928,0;1.7585,-20.295,0;1.1071,-21.778,0;.3611,-21.1098,0;3.3232,-24.8031,0;1.9256,-24.5874,0;3.539,-23.4055,0;3.7147,5.0177,0;.0007,-15.7976,0;3.4731,-7.7757,0;3.4731,-11.7861,0;2.1413,-23.1897,0;0,-1.75,0;2.7323,-23.9964,0;-1.3752,-20.1171,0;0,2.0104,0;1.9748,-21.2717,0;4.3467,2.2399,0;4.3556,4.2501,0;2.5995,.495,0;2.6146,-18.0412,0;3.4731,-6.7757,0;3.4731,-12.7861,0;-1.735,2.0001,0;5.2051,-6.7757,0;1.741,-12.7861,0;1.7313,-1.0038,0;.8826,-18.0488,0;.8675,-16.2963,0;-2.0659,-21.5122,0;-1.4345,-21.3105,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-2.424,-24.9705,0;-3.3479,-20.7023,0;-2.1717,-17.8837,0;3.039,-3.5121,0;5.6393,-3.5121,0;5.6371,-1.2646,0;3.0379,-5.0167,0;5.6404,-5.0167,0;3.905,-14.5367,0;-.7454,-18.3464,0;.2472,-23.4899,0;2.1729,-9.0225,0;4.7732,-9.0225,0;2.1718,-10.5271,0;4.7743,-10.5271,0;5.6425,.2348,0;3.9105,-16.0361,0;-3.2878,-18.8926,0;-.6321,-24.7107,0;3.0367,-1.2621,0;1.3046,-14.5393,0;-2.7427,-23.1882,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;.8662,-19.7034,0;2.2554,-20.2395,0;.7366,-22.1138,0;3.7266,-24.5077,0;2.9199,-25.0986,0;3.6187,-25.2065,0;2.221,-24.9908,0;1.6301,-24.1841,0;1.5222,-24.8829,0;3.2435,-23.0021,0;3.8344,-23.8088,0;3.9423,-23.11,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;.2501,-15.3642,0;-.2486,-16.2309,0;-.4326,-15.5482,0;3.9731,-7.7757,0;2.9731,-7.7757,0;2.9731,-11.7861,0;3.9731,-11.7861,0;2.5446,-22.8943,0;1.7379,-23.4852,0;0,2.5104,0;2.4329,-21.4721,0;2.6003,.995,0;3.0487,-18.2893,0;3.0401,-6.5257,0;3.9061,-13.0361,0;4.6794,4.631,0;

Duplicates CHEMBL5192843_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.sdf

Formula	C₆₄H₆₁Cl₂F₅N₉O₆
MW	1218.15
InChIKey	AGGHHLIITFMNSV-UHNZDWHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	147
Number_Heavy_Atoms	86
Number_Rings	9
Number_Bonds	155
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	11.2
logP	12.9526
PSA	201.99
MR	330.856
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.13551
PM7_Total_Energy_ev	-14987.00907
PM7_Electronic_Energy_ev	-218164.30623
PM7_Dipole_Debye	42.39766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	1008.2
PM7_COSMO_Volue_cubic_ang	1380.65
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	6.003
PM7_Global_Hardness_ev	3.0015
PM7_Global_Softness_ev	0.33316674995835416
PM7_Chemical_Potential_ev	-6.9605
PM7_Electronigativity_ev	6.9605
PM7_Back_Donation_Energy_ev	-0.750375
PM7_Electrophilicity_ev	8.070724679327004
OPENEYE_Name	~{N}-[5-[4-[[4-[[[4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)NCc3ccc(cc3)CNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6c[nH]c(=O)cc6C(F)(F)F)N7CC[NH+](CC7)C)c8cccc(c8F)Cl)c9ccc(cc9F)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCc1ccc(cc1)CNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C
InChI	1/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/p+1/fC64H61Cl2F5N9O6/h73-77,79H/q+1
InChI_3D	1S/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/p+1/t53-,55-,57+,63-/m0/s1
AuxInfo	1/1/N:55,56,57,58,59,2,9,17,11,12,13,14,3,4,6,7,8,5,18,10,16,15,49,50,47,48,19,20,21,38,62,60,61,39,1,28,29,22,24,23,25,36,26,40,27,41,37,34,31,32,30,33,53,42,51,35,52,43,44,45,46,64,54,63,85,86,80,81,82,83,84,65,66,72,73,71,70,67,69,68,74,75,76,77,78,79/E:(1,2,3)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)(69,70,71)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;;d2;;;;d11;s12;d5;d8;s2;d10;;;;s3d4;s5d19s22;s6d7;s8d20;s9;s10;s11d12;s13d14;s15;s16;s19d30;s20d31;s21d27;d26;s18d21;d17s35;;;d39;d38s40;s38;s24;s25;s40;;;;s47;s48;s26;s46s51;;s1s27s51s53;;;;;;s28;s29;s53;s41;s55s56s57s62;t1;s39s42;s52s53;s30s47s48;s49s50s58;s32s45;s31s46;s43s60;s44s61;d42;d43;d44;d45;d46;s33s59;s34;s35;s63;s63;s63;s36;s37;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s38;s39;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s61;s62;s62;s66;s67;s70;s71;s72;s73;s69;/rC:-.5071,-20.6134,0;-2.0671,-18.3727,0;3.4716,-3.7628,0;5.2066,-3.7628,0;5.2044,-1.014,0;3.4716,-4.768,0;5.2066,-4.768,0;3.4724,-14.7873,0;-1.1161,-18.6819,0;-.2503,-23.44,0;2.6056,-9.2732,0;4.3406,-9.2732,0;2.6056,-10.2784,0;4.3406,-10.2784,0;5.2088,-.014,0;3.4767,-15.7874,0;-2.8123,-19.0473,0;-.8383,-24.2553,0;3.4693,-1.0114,0;1.7373,-14.7899,0;-2.2454,-23.2402,0;4.3391,-3.2653,0;4.3391,-1.5153,0;4.3391,-5.2757,0;2.6071,-14.2861,0;-.9027,-19.6589,0;-.6628,-22.529,0;3.4731,-8.7757,0;3.4731,-10.7861,0;4.339,.4899,0;2.6069,-16.2912,0;3.4648,-.0063,0;1.7328,-15.7951,0;-1.6574,-22.425,0;-1.648,-20.3335,0;-1.8389,-24.1595,0;-2.6065,-20.0311,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-6.2757,0;2.6071,-13.2861,0;1.7328,-.0038,0;1.7508,-18.545,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;.7638,-20.1928,0;1.7585,-20.295,0;1.1071,-21.778,0;.3611,-21.1098,0;3.3232,-24.8031,0;1.9256,-24.5874,0;3.539,-23.4055,0;3.7147,5.0177,0;.0007,-15.7976,0;3.4731,-7.7757,0;3.4731,-11.7861,0;2.1413,-23.1897,0;0,-1.75,0;2.7323,-23.9964,0;-1.3752,-20.1171,0;0,2.0104,0;1.9748,-21.2717,0;4.3467,2.2399,0;4.3556,4.2501,0;2.5995,.495,0;2.6146,-18.0412,0;3.4731,-6.7757,0;3.4731,-12.7861,0;-1.735,2.0001,0;5.2051,-6.7757,0;1.741,-12.7861,0;1.7313,-1.0038,0;.8826,-18.0488,0;.8675,-16.2963,0;-2.0659,-21.5122,0;-1.4345,-21.3105,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-2.424,-24.9705,0;-3.3479,-20.7023,0;-2.1717,-17.8837,0;3.039,-3.5121,0;5.6393,-3.5121,0;5.6371,-1.2646,0;3.0379,-5.0167,0;5.6404,-5.0167,0;3.905,-14.5367,0;-.7454,-18.3464,0;.2472,-23.4899,0;2.1729,-9.0225,0;4.7732,-9.0225,0;2.1718,-10.5271,0;4.7743,-10.5271,0;5.6425,.2348,0;3.9105,-16.0361,0;-3.2878,-18.8926,0;-.6321,-24.7107,0;3.0367,-1.2621,0;1.3046,-14.5393,0;-2.7427,-23.1882,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;.8662,-19.7034,0;2.2554,-20.2395,0;.7366,-22.1138,0;3.7266,-24.5077,0;2.9199,-25.0986,0;3.6187,-25.2065,0;2.221,-24.9908,0;1.6301,-24.1841,0;1.5222,-24.8829,0;3.2435,-23.0021,0;3.8344,-23.8088,0;3.9423,-23.11,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;.2501,-15.3642,0;-.2486,-16.2309,0;-.4326,-15.5482,0;3.9731,-7.7757,0;2.9731,-7.7757,0;2.9731,-11.7861,0;3.9731,-11.7861,0;2.5446,-22.8943,0;1.7379,-23.4852,0;0,2.5104,0;2.4329,-21.4721,0;2.6003,.995,0;3.0487,-18.2893,0;3.0401,-6.5257,0;3.9061,-13.0361,0;4.6794,4.631,0;
Duplicates	CHEMBL5192843_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p7.sdf