CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191375 (2533691)

Formula C₃₁H₃₉N₅O₃S

MW 561.74

InChIKey PQUSFWLSUSLFIZ-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.27

logP 6.1559

PSA 119.24

MR 162.867

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.08166

PM7_Total_Energy_ev -6327.71099

PM7_Electronic_Energy_ev -66352.05687

PM7_Dipole_Debye 7.8788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 565.07

PM7_COSMO_Volue_cubic_ang 695.92

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 2.6753096721755623

OPENEYE_Name 1-[(1~{R})-1-(4-methoxycyclohexyl)ethyl]-2-methyl-~{N}-[(6-methyl-4-methylsulfanyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide

SMILES c1cc2c(cc1c3cnn(c3)C)c(c(n2C(C4CCC(CC4)OC)C)C)C(=O)NCc5c(cc([nH]c5=O)C)SC

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)[C@H](n1c(C)c(c2c1ccc(c2)c1cnn(c1)C)C(=O)NCc1c(SC)cc([nH]c1=O)C)C

InChI 1/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/f/h32,34H

InChI_3D 1S/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/t19-,21-,24-/m1/s1

AuxInfo 1/1/N:25,26,24,27,28,29,18,19,1,20,21,2,12,3,4,30,5,15,31,11,22,7,8,23,6,13,10,14,9,16,17,36,32,35,33,34,37,38,39,40/E:(7,8)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s4d5s7;s6;s2d6;d9;;;s12d13;d12;s13;s9;;;s18;s19;s18s19;s20s21;s11;s15;;;;;s13;s22s26;d4;s5s27s32;s10s11s31;s15s16;s17s30;d16;d17;s23s28;s14s29;s1;s2;s3;s4;s5;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4957,0;-1.7813,-.0964,0;1.736,-.0012,0;;-.8653,-.5013,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.1216,-5.2461,0;4.8306,-4.087,0;5.8084,-4.2964,0;5.45,-5.9941,0;4.159,-4.8349,0;3.0028,-1.2636,0;3.5048,4.9316,0;4.4256,3.4611,0;4.3567,5.4651,0;5.2776,3.9946,0;3.5436,3.9323,0;5.2474,4.9993,0;4.2858,.5024,0;5.7632,-6.9438,0;2.0517,2.577,0;-3.4459,-.7378,0;6.0895,7.6172,0;6.1662,-2.6017,0;4.2899,-2.4226,0;3.0028,2.268,0;-1.9469,-1.7098,0;-2.4513,-.841,0;2.6938,1.3169,0;4.4653,-5.7923,0;3.9809,-1.4715,0;3.1812,-4.6255,0;2.3336,-2.0067,0;5.7833,6.6653,0;6.4765,-3.5523,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8291,0;-1.8861,.3925,0;6.6109,-5.3487,0;3.016,4.8262,0;3.3166,5.3948,0;4.7602,3.0896,0;4.1174,3.0674,0;4.0211,5.8357,0;4.6626,5.8606,0;5.767,4.0972,0;5.4644,3.5309,0;3.0483,4.0009,0;5.7425,4.9293,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.2883,-7.1003,0;6.238,-6.7872,0;5.9197,-7.4186,0;2.2062,3.0525,0;1.8972,2.1014,0;1.5762,2.7315,0;-3.4975,-1.2351,0;-3.9433,-.6862,0;-3.3943,-.2405,0;5.6135,7.7703,0;6.5655,7.4641,0;6.2426,8.0932,0;5.6909,-2.7568,0;6.6415,-2.4465,0;6.011,-2.1263,0;3.8143,-2.5771,0;4.7654,-2.2681,0;3.4783,2.1135,0;4.1313,-6.1643,0;4.3155,-1.1,0;

Duplicates CHEMBL5191375;CHEMBL5222158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.sdf

Formula	C₃₁H₃₉N₅O₃S
MW	561.74
InChIKey	PQUSFWLSUSLFIZ-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.27
logP	6.1559
PSA	119.24
MR	162.867
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.08166
PM7_Total_Energy_ev	-6327.71099
PM7_Electronic_Energy_ev	-66352.05687
PM7_Dipole_Debye	7.8788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	565.07
PM7_COSMO_Volue_cubic_ang	695.92
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	2.6753096721755623
OPENEYE_Name	1-[(1~{R})-1-(4-methoxycyclohexyl)ethyl]-2-methyl-~{N}-[(6-methyl-4-methylsulfanyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide
SMILES	c1cc2c(cc1c3cnn(c3)C)c(c(n2C(C4CCC(CC4)OC)C)C)C(=O)NCc5c(cc([nH]c5=O)C)SC
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)[C@H](n1c(C)c(c2c1ccc(c2)c1cnn(c1)C)C(=O)NCc1c(SC)cc([nH]c1=O)C)C
InChI	1/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/f/h32,34H
InChI_3D	1S/C31H39N5O3S/c1-18-13-28(40-6)26(30(37)34-18)16-32-31(38)29-20(3)36(19(2)21-7-10-24(39-5)11-8-21)27-12-9-22(14-25(27)29)23-15-33-35(4)17-23/h9,12-15,17,19,21,24H,7-8,10-11,16H2,1-6H3,(H,32,38)(H,34,37)/t19-,21-,24-/m1/s1
AuxInfo	1/1/N:25,26,24,27,28,29,18,19,1,20,21,2,12,3,4,30,5,15,31,11,22,7,8,23,6,13,10,14,9,16,17,36,32,35,33,34,37,38,39,40/E:(7,8)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s4d5s7;s6;s2d6;d9;;;s12d13;d12;s13;s9;;;s18;s19;s18s19;s20s21;s11;s15;;;;;s13;s22s26;d4;s5s27s32;s10s11s31;s15s16;s17s30;d16;d17;s23s28;s14s29;s1;s2;s3;s4;s5;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s35;s36;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4957,0;-1.7813,-.0964,0;1.736,-.0012,0;;-.8653,-.5013,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.1216,-5.2461,0;4.8306,-4.087,0;5.8084,-4.2964,0;5.45,-5.9941,0;4.159,-4.8349,0;3.0028,-1.2636,0;3.5048,4.9316,0;4.4256,3.4611,0;4.3567,5.4651,0;5.2776,3.9946,0;3.5436,3.9323,0;5.2474,4.9993,0;4.2858,.5024,0;5.7632,-6.9438,0;2.0517,2.577,0;-3.4459,-.7378,0;6.0895,7.6172,0;6.1662,-2.6017,0;4.2899,-2.4226,0;3.0028,2.268,0;-1.9469,-1.7098,0;-2.4513,-.841,0;2.6938,1.3169,0;4.4653,-5.7923,0;3.9809,-1.4715,0;3.1812,-4.6255,0;2.3336,-2.0067,0;5.7833,6.6653,0;6.4765,-3.5523,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8291,0;-1.8861,.3925,0;6.6109,-5.3487,0;3.016,4.8262,0;3.3166,5.3948,0;4.7602,3.0896,0;4.1174,3.0674,0;4.0211,5.8357,0;4.6626,5.8606,0;5.767,4.0972,0;5.4644,3.5309,0;3.0483,4.0009,0;5.7425,4.9293,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.2883,-7.1003,0;6.238,-6.7872,0;5.9197,-7.4186,0;2.2062,3.0525,0;1.8972,2.1014,0;1.5762,2.7315,0;-3.4975,-1.2351,0;-3.9433,-.6862,0;-3.3943,-.2405,0;5.6135,7.7703,0;6.5655,7.4641,0;6.2426,8.0932,0;5.6909,-2.7568,0;6.6415,-2.4465,0;6.011,-2.1263,0;3.8143,-2.5771,0;4.7654,-2.2681,0;3.4783,2.1135,0;4.1313,-6.1643,0;4.3155,-1.1,0;
Duplicates	CHEMBL5191375;CHEMBL5222158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191375.sdf