CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192843_p0 (2535288)

Formula C₆₄H₆₀Cl₂F₅N₉O₆

MW 1217.14

InChIKey AGGHHLIITFMNSV-RDBURWKXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 86

Number_Rings 9

Number_Bonds 154

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 11.2

logP 12.7384

PSA 200.79

MR 329.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.10415

PM7_Total_Energy_ev -14979.93594

PM7_Electronic_Energy_ev -220398.46361

PM7_Dipole_Debye 4.46861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 991.02

PM7_COSMO_Volue_cubic_ang 1384.12

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.481221265132367

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-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)N7CCN(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)N1CCN(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)/f/h73-77H

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)/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:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7876,-19.8653,0;-.7725,-17.6246,0;4.7696,-3.7646,0;6.5046,-3.7647,0;6.5024,-1.7659,0;4.7696,-4.7698,0;6.5046,-4.7699,0;4.7703,-14.7892,0;.1785,-17.9338,0;1.0444,-22.6919,0;3.9035,-9.275,0;5.6385,-9.2751,0;3.9035,-10.2802,0;5.6385,-10.2803,0;6.5067,-.7659,0;4.7747,-15.7892,0;-1.5177,-18.2992,0;.4563,-23.5071,0;4.7673,-1.7633,0;3.0352,-14.7918,0;-.9508,-22.4921,0;5.6371,-3.2671,0;5.6371,-2.2672,0;5.6371,-5.2775,0;3.905,-14.2879,0;.3919,-18.9108,0;.6319,-21.7809,0;4.771,-8.7775,0;4.771,-10.7879,0;5.6369,-.262,0;3.9049,-16.2931,0;4.7628,-.7582,0;3.0307,-15.7969,0;-.3627,-21.6769,0;-.3533,-19.5854,0;-.5443,-23.4114,0;-1.3119,-19.283,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;5.6371,-6.2775,0;3.905,-13.2879,0;2.3818,-.3797,0;3.0455,-17.7969,0;6.5142,1.9818,0;4.7795,1.9894,0;6.5187,2.9869,0;4.7839,2.9945,0;2.0585,-19.4447,0;3.0532,-19.5469,0;2.4017,-21.0299,0;1.6557,-20.3617,0;4.1746,-23.45,0;2.777,-23.2343,0;4.3904,-22.0524,0;5.6579,4.4982,0;1.2987,-15.7995,0;4.771,-7.7775,0;4.771,-11.7879,0;2.9927,-21.8366,0;0,-1,0;3.5837,-22.6433,0;-.0805,-19.3689,0;0,2.0104,0;3.2694,-20.5236,0;5.6447,1.488,0;5.6535,3.4982,0;3.2485,.119,0;3.9093,-17.2931,0;4.771,-6.7775,0;4.771,-12.7879,0;-1.735,2.0001,0;6.5031,-6.7776,0;3.039,-12.7879,0;2.3803,-1.3797,0;2.1773,-17.3007,0;2.1654,-16.2982,0;-.7712,-20.7641,0;-.1399,-20.5624,0;1,-1,0;-1,-1,0;0,-2,0;-1.1293,-24.2224,0;-2.0532,-19.9541,0;-.877,-17.1356,0;4.3369,-3.514,0;6.9372,-3.514,0;6.935,-2.0165,0;4.3358,-5.0186,0;6.9383,-5.0186,0;5.203,-14.5386,0;.5492,-17.5983,0;1.5419,-22.7418,0;3.4709,-9.0244,0;6.0712,-9.0244,0;3.4698,-10.529,0;6.0723,-10.529,0;6.9405,-.5171,0;5.2084,-16.038,0;-1.9932,-18.1445,0;.6626,-23.9626,0;4.3346,-2.0139,0;2.6026,-14.5412,0;-1.4481,-22.4401,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6823,1.5109,0;7.0071,2.066,0;4.2874,2.0779,0;4.6072,1.52,0;7.0105,2.8969,0;6.6935,3.4553,0;4.6131,3.4644,0;4.2913,2.9089,0;2.1608,-18.9553,0;3.5501,-19.4914,0;2.0313,-21.3657,0;4.578,-23.1545,0;3.7713,-23.7455,0;4.4701,-23.8534,0;3.0725,-23.6376,0;2.4815,-22.8309,0;2.3736,-23.5298,0;4.0949,-21.649,0;4.6859,-22.4557,0;4.7937,-21.7569,0;6.1579,4.496,0;5.1579,4.5004,0;5.6601,4.9982,0;1.5481,-15.3661,0;1.0493,-16.2328,0;.8653,-15.5501,0;5.271,-7.7775,0;4.271,-7.7775,0;4.271,-11.7879,0;5.271,-11.7879,0;3.3961,-21.5411,0;2.5894,-22.1321,0;0,2.5104,0;3.7275,-20.724,0;3.2492,.619,0;4.3434,-17.5412,0;4.338,-6.5275,0;5.204,-13.0379,0;

Duplicates CHEMBL5192843_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.sdf

Formula	C₆₄H₆₀Cl₂F₅N₉O₆
MW	1217.14
InChIKey	AGGHHLIITFMNSV-RDBURWKXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	86
Number_Rings	9
Number_Bonds	154
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	11.2
logP	12.7384
PSA	200.79
MR	329.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.10415
PM7_Total_Energy_ev	-14979.93594
PM7_Electronic_Energy_ev	-220398.46361
PM7_Dipole_Debye	4.46861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	991.02
PM7_COSMO_Volue_cubic_ang	1384.12
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.481221265132367
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-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)N7CCN(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)N1CCN(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)/f/h73-77H
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)/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:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7876,-19.8653,0;-.7725,-17.6246,0;4.7696,-3.7646,0;6.5046,-3.7647,0;6.5024,-1.7659,0;4.7696,-4.7698,0;6.5046,-4.7699,0;4.7703,-14.7892,0;.1785,-17.9338,0;1.0444,-22.6919,0;3.9035,-9.275,0;5.6385,-9.2751,0;3.9035,-10.2802,0;5.6385,-10.2803,0;6.5067,-.7659,0;4.7747,-15.7892,0;-1.5177,-18.2992,0;.4563,-23.5071,0;4.7673,-1.7633,0;3.0352,-14.7918,0;-.9508,-22.4921,0;5.6371,-3.2671,0;5.6371,-2.2672,0;5.6371,-5.2775,0;3.905,-14.2879,0;.3919,-18.9108,0;.6319,-21.7809,0;4.771,-8.7775,0;4.771,-10.7879,0;5.6369,-.262,0;3.9049,-16.2931,0;4.7628,-.7582,0;3.0307,-15.7969,0;-.3627,-21.6769,0;-.3533,-19.5854,0;-.5443,-23.4114,0;-1.3119,-19.283,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;5.6371,-6.2775,0;3.905,-13.2879,0;2.3818,-.3797,0;3.0455,-17.7969,0;6.5142,1.9818,0;4.7795,1.9894,0;6.5187,2.9869,0;4.7839,2.9945,0;2.0585,-19.4447,0;3.0532,-19.5469,0;2.4017,-21.0299,0;1.6557,-20.3617,0;4.1746,-23.45,0;2.777,-23.2343,0;4.3904,-22.0524,0;5.6579,4.4982,0;1.2987,-15.7995,0;4.771,-7.7775,0;4.771,-11.7879,0;2.9927,-21.8366,0;0,-1,0;3.5837,-22.6433,0;-.0805,-19.3689,0;0,2.0104,0;3.2694,-20.5236,0;5.6447,1.488,0;5.6535,3.4982,0;3.2485,.119,0;3.9093,-17.2931,0;4.771,-6.7775,0;4.771,-12.7879,0;-1.735,2.0001,0;6.5031,-6.7776,0;3.039,-12.7879,0;2.3803,-1.3797,0;2.1773,-17.3007,0;2.1654,-16.2982,0;-.7712,-20.7641,0;-.1399,-20.5624,0;1,-1,0;-1,-1,0;0,-2,0;-1.1293,-24.2224,0;-2.0532,-19.9541,0;-.877,-17.1356,0;4.3369,-3.514,0;6.9372,-3.514,0;6.935,-2.0165,0;4.3358,-5.0186,0;6.9383,-5.0186,0;5.203,-14.5386,0;.5492,-17.5983,0;1.5419,-22.7418,0;3.4709,-9.0244,0;6.0712,-9.0244,0;3.4698,-10.529,0;6.0723,-10.529,0;6.9405,-.5171,0;5.2084,-16.038,0;-1.9932,-18.1445,0;.6626,-23.9626,0;4.3346,-2.0139,0;2.6026,-14.5412,0;-1.4481,-22.4401,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6823,1.5109,0;7.0071,2.066,0;4.2874,2.0779,0;4.6072,1.52,0;7.0105,2.8969,0;6.6935,3.4553,0;4.6131,3.4644,0;4.2913,2.9089,0;2.1608,-18.9553,0;3.5501,-19.4914,0;2.0313,-21.3657,0;4.578,-23.1545,0;3.7713,-23.7455,0;4.4701,-23.8534,0;3.0725,-23.6376,0;2.4815,-22.8309,0;2.3736,-23.5298,0;4.0949,-21.649,0;4.6859,-22.4557,0;4.7937,-21.7569,0;6.1579,4.496,0;5.1579,4.5004,0;5.6601,4.9982,0;1.5481,-15.3661,0;1.0493,-16.2328,0;.8653,-15.5501,0;5.271,-7.7775,0;4.271,-7.7775,0;4.271,-11.7879,0;5.271,-11.7879,0;3.3961,-21.5411,0;2.5894,-22.1321,0;0,2.5104,0;3.7275,-20.724,0;3.2492,.619,0;4.3434,-17.5412,0;4.338,-6.5275,0;5.204,-13.0379,0;
Duplicates	CHEMBL5192843_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192843_p0.sdf