CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185369_p0 (2527151)

Formula C₅₆H₇₀FN₇O₇S

MW 1004.27

InChIKey KQKQVQJHAGEEBJ-VAHOLREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 72

Number_Rings 8

Number_Bonds 149

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.66

logP 9.144

PSA 203.56

MR 287.62

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.71877

PM7_Total_Energy_ev -11837.25166

PM7_Electronic_Energy_ev -172331.88657

PM7_Dipole_Debye 4.46327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 820.67

PM7_COSMO_Volue_cubic_ang 1259.19

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.1915895623810817

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCOCCC(=O)N4CCC(CC4)Oc5ccc(cc5)NC(=O)C(C6CCC(CC6)c7ccnc8c7cc(cc8)F)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/f/h60,62H

InChI_3D 1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/t35-,38-,39+,43-,49+,52-/m1/s1

AuxInfo 1/1/N:45,44,46,47,48,3,4,1,2,31,32,29,30,10,6,7,8,9,5,11,33,34,50,13,51,36,37,52,53,12,35,49,38,14,55,24,18,41,39,16,22,20,43,21,42,17,15,19,40,26,23,54,28,25,27,56,71,57,63,62,58,61,59,60,68,65,67,64,66,70,69,72/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(26,27)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;;s29;s30;;;;s33;s34;;s17s29s30;s25s35;s31s32;s33s34;s35s38;s24;;;;;s18;s26;;s50;s51;s27;s28s41s45;s46s47s48s54;s13d19;d14s24;s26s36s37;s27s38s40;s20s28;s25s49;s51s54;d25;d26;d27;d28;s43;s21s42;s52s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s61;s62;s63;s68;/rC:-11.9348,-2.3648,0;-10.2689,-2.8494,0;-12.2156,-3.33,0;-10.5496,-3.8146,0;.8707,1.5185,0;-1.7119,-7.265,0;-1.7073,-5.53,0;-2.7171,-7.2623,0;-2.7125,-5.5273,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;-9.7734,.1704,0;1.7371,0,0;-10.9629,-2.1294,0;2.6039,-.5053,0;-11.5244,-4.0598,0;1.7414,1.0089,0;-1.2121,-6.3988,0;-3.2225,-6.3935,0;;-10.6836,-1.1692,0;-11.2987,-.3807,0;-13.0542,-6.2185,0;-7.9321,-8.9289,0;-12.8475,-9.5409,0;.2902,-5.5367,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;-5.2739,-8.8891,0;-5.8646,-7.2577,0;-14.4678,-7.5188,0;-6.2191,-9.2313,0;-6.8098,-7.6,0;-14.5881,-9.1363,0;2.5941,-2.2553,0;-13.5429,-7.8988,0;1.2948,-3.7894,0;-5.1015,-7.9041,0;-15.114,-8.284,0;-12.2981,-.4135,0;1.2875,-6.5393,0;-13.3734,-12.4944,0;-14.1826,-11.3346,0;-12.2136,-11.6852,0;-11.8037,-5.02,0;-8.697,-8.2849,0;-11.3942,-9.9357,0;-9.462,-7.6408,0;-10.7501,-9.1707,0;-13.0228,-10.5254,0;1.2902,-5.5394,0;-13.1981,-11.5099,0;2.6125,1.5125,0;-10.7359,.4476,0;-6.9918,-8.5885,0;-13.6125,-8.8968,0;-.2121,-6.4014,0;-12.083,-5.9802,0;-12.0383,-10.7007,0;-13.7461,-5.4965,0;-8.1074,-9.9134,0;-11.9072,-9.2004,0;-.2075,-4.6694,0;-16.4982,-9.3547,0;-4.2225,-6.3908,0;-10.1061,-8.4058,0;-.8653,-.5013,0;-9.7414,-.8335,0;-12.2803,-2.0033,0;-9.7834,-2.7296,0;-12.7015,-3.4477,0;-10.2026,-4.1746,0;.8707,2.0185,0;-1.4624,-7.6983,0;-1.4555,-5.098,0;-2.967,-7.6954,0;-2.9601,-5.0929,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-9.3787,.4774,0;3.3683,-2.9467,0;3.2546,-3.5798,0;1.179,-1.8218,0;1.7847,-1.6055,0;2.7173,-4.2138,0;2.1136,-4.4324,0;.5258,-3.0876,0;.6421,-2.4561,0;-4.7739,-8.889,0;-5.1875,-9.3816,0;-6.1135,-6.8241,0;-5.4804,-6.9377,0;-14.8812,-7.2376,0;-14.2309,-7.0785,0;-5.969,-9.6643,0;-6.6014,-9.5536,0;-7.3098,-7.5972,0;-6.8948,-7.1072,0;-14.4191,-9.6069,0;-15.0385,-9.3533,0;3.0869,-2.1702,0;-13.0507,-7.9865,0;.8018,-3.8729,0;-4.6318,-8.0754,0;-15.4599,-7.9229,0;-12.3145,.0862,0;-12.2817,-.9132,0;-12.7979,-.4299,0;1.7875,-6.5407,0;.7875,-6.538,0;1.2862,-7.0393,0;-12.8811,-12.5821,0;-13.8656,-12.4068,0;-13.461,-12.9867,0;-14.2702,-11.8268,0;-14.0949,-10.8423,0;-14.6749,-11.2469,0;-12.1259,-11.1929,0;-12.3012,-12.1774,0;-11.7213,-11.7728,0;-12.2838,-4.8804,0;-11.3236,-5.1597,0;-8.375,-7.9024,0;-9.0191,-8.6673,0;-11.7767,-9.6137,0;-11.0117,-10.2577,0;-9.14,-7.2583,0;-9.8445,-7.3188,0;-10.3676,-9.4928,0;-11.1326,-8.8487,0;-13.515,-10.4377,0;1.7902,-5.5407,0;.0368,-6.8351,0;-11.737,-6.3412,0;-11.868,-11.1708,0;-16.9609,-9.1652,0;

Duplicates CHEMBL5185369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.sdf

Formula	C₅₆H₇₀FN₇O₇S
MW	1004.27
InChIKey	KQKQVQJHAGEEBJ-VAHOLREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	72
Number_Rings	8
Number_Bonds	149
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.66
logP	9.144
PSA	203.56
MR	287.62
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.71877
PM7_Total_Energy_ev	-11837.25166
PM7_Electronic_Energy_ev	-172331.88657
PM7_Dipole_Debye	4.46327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	820.67
PM7_COSMO_Volue_cubic_ang	1259.19
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.1915895623810817
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[2-[3-[4-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]-1-piperidyl]-3-oxo-propoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCOCCC(=O)N4CCC(CC4)Oc5ccc(cc5)NC(=O)C(C6CCC(CC6)c7ccnc8c7cc(cc8)F)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/f/h60,62H
InChI_3D	1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/t35-,38-,39+,43-,49+,52-/m1/s1
AuxInfo	1/1/N:45,44,46,47,48,3,4,1,2,31,32,29,30,10,6,7,8,9,5,11,33,34,50,13,51,36,37,52,53,12,35,49,38,14,55,24,18,41,39,16,22,20,43,21,42,17,15,19,40,26,23,54,28,25,27,56,71,57,63,62,58,61,59,60,68,65,67,64,66,70,69,72/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(26,27)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;;s29;s30;;;;s33;s34;;s17s29s30;s25s35;s31s32;s33s34;s35s38;s24;;;;;s18;s26;;s50;s51;s27;s28s41s45;s46s47s48s54;s13d19;d14s24;s26s36s37;s27s38s40;s20s28;s25s49;s51s54;d25;d26;d27;d28;s43;s21s42;s52s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s61;s62;s63;s68;/rC:-11.9348,-2.3648,0;-10.2689,-2.8494,0;-12.2156,-3.33,0;-10.5496,-3.8146,0;.8707,1.5185,0;-1.7119,-7.265,0;-1.7073,-5.53,0;-2.7171,-7.2623,0;-2.7125,-5.5273,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;-9.7734,.1704,0;1.7371,0,0;-10.9629,-2.1294,0;2.6039,-.5053,0;-11.5244,-4.0598,0;1.7414,1.0089,0;-1.2121,-6.3988,0;-3.2225,-6.3935,0;;-10.6836,-1.1692,0;-11.2987,-.3807,0;-13.0542,-6.2185,0;-7.9321,-8.9289,0;-12.8475,-9.5409,0;.2902,-5.5367,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;-5.2739,-8.8891,0;-5.8646,-7.2577,0;-14.4678,-7.5188,0;-6.2191,-9.2313,0;-6.8098,-7.6,0;-14.5881,-9.1363,0;2.5941,-2.2553,0;-13.5429,-7.8988,0;1.2948,-3.7894,0;-5.1015,-7.9041,0;-15.114,-8.284,0;-12.2981,-.4135,0;1.2875,-6.5393,0;-13.3734,-12.4944,0;-14.1826,-11.3346,0;-12.2136,-11.6852,0;-11.8037,-5.02,0;-8.697,-8.2849,0;-11.3942,-9.9357,0;-9.462,-7.6408,0;-10.7501,-9.1707,0;-13.0228,-10.5254,0;1.2902,-5.5394,0;-13.1981,-11.5099,0;2.6125,1.5125,0;-10.7359,.4476,0;-6.9918,-8.5885,0;-13.6125,-8.8968,0;-.2121,-6.4014,0;-12.083,-5.9802,0;-12.0383,-10.7007,0;-13.7461,-5.4965,0;-8.1074,-9.9134,0;-11.9072,-9.2004,0;-.2075,-4.6694,0;-16.4982,-9.3547,0;-4.2225,-6.3908,0;-10.1061,-8.4058,0;-.8653,-.5013,0;-9.7414,-.8335,0;-12.2803,-2.0033,0;-9.7834,-2.7296,0;-12.7015,-3.4477,0;-10.2026,-4.1746,0;.8707,2.0185,0;-1.4624,-7.6983,0;-1.4555,-5.098,0;-2.967,-7.6954,0;-2.9601,-5.0929,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-9.3787,.4774,0;3.3683,-2.9467,0;3.2546,-3.5798,0;1.179,-1.8218,0;1.7847,-1.6055,0;2.7173,-4.2138,0;2.1136,-4.4324,0;.5258,-3.0876,0;.6421,-2.4561,0;-4.7739,-8.889,0;-5.1875,-9.3816,0;-6.1135,-6.8241,0;-5.4804,-6.9377,0;-14.8812,-7.2376,0;-14.2309,-7.0785,0;-5.969,-9.6643,0;-6.6014,-9.5536,0;-7.3098,-7.5972,0;-6.8948,-7.1072,0;-14.4191,-9.6069,0;-15.0385,-9.3533,0;3.0869,-2.1702,0;-13.0507,-7.9865,0;.8018,-3.8729,0;-4.6318,-8.0754,0;-15.4599,-7.9229,0;-12.3145,.0862,0;-12.2817,-.9132,0;-12.7979,-.4299,0;1.7875,-6.5407,0;.7875,-6.538,0;1.2862,-7.0393,0;-12.8811,-12.5821,0;-13.8656,-12.4068,0;-13.461,-12.9867,0;-14.2702,-11.8268,0;-14.0949,-10.8423,0;-14.6749,-11.2469,0;-12.1259,-11.1929,0;-12.3012,-12.1774,0;-11.7213,-11.7728,0;-12.2838,-4.8804,0;-11.3236,-5.1597,0;-8.375,-7.9024,0;-9.0191,-8.6673,0;-11.7767,-9.6137,0;-11.0117,-10.2577,0;-9.14,-7.2583,0;-9.8445,-7.3188,0;-10.3676,-9.4928,0;-11.1326,-8.8487,0;-13.515,-10.4377,0;1.7902,-5.5407,0;.0368,-6.8351,0;-11.737,-6.3412,0;-11.868,-11.1708,0;-16.9609,-9.1652,0;
Duplicates	CHEMBL5185369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185369_p0.sdf