CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108498 (9098)

Formula C₃₈H₃₇N₅O₃S

MW 643.8

InChIKey FYPXVPUOPMHLDN-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.13

logP 6.7128

PSA 146.95

MR 195.115

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.17202

PM7_Total_Energy_ev -7158.52678

PM7_Electronic_Energy_ev -86233.82855

PM7_Dipole_Debye 4.45088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 547.76

PM7_COSMO_Volue_cubic_ang 789.39

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.707923938223938

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(2-thienyl)-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cccs5)Cc6cccc(c6)N)Cc7ccccc7)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc2c(c1)c(n[nH]2)c1cccs1)Cc1cccc(c1)N

InChI 1/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/f/h40H

InChI_3D 1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,8,11,12,9,10,13,16,17,14,15,20,19,18,36,35,38,37,23,22,25,24,27,21,26,34,33,29,28,32,31,30,43,40,39,42,41,46,45,44,47/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;d14;s7;s8;;;d8;s18;d9s10;d11s12;s14d18;s13d19;s15d21;d16s19;s21;d17s28;;;s31;s31;s32;s22s33;s23s34;s24;s25;d28;s26s39;s30s33s37;s30s34s38;s27;d30;s31;s32;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s43;s43;s45;s46;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;-2.8368,-6.6665,0;3.9563,-2.5757,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;3.955,-1.5742,0;.868,-.4979,0;-1.4705,-5.199,0;3.005,-2.8835,0;1.736,-.0013,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;2.6938,-.3126,0;3.0028,-1.2637,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;2.4131,-2.077,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;-3.1775,-7.0324,0;4.3609,-2.8696,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;4.3595,-1.2802,0;.8677,-.9979,0;-1.1314,-4.8315,0;2.8513,-3.3593,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;

Duplicates CHEMBL108498

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.sdf

Formula	C₃₈H₃₇N₅O₃S
MW	643.8
InChIKey	FYPXVPUOPMHLDN-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.13
logP	6.7128
PSA	146.95
MR	195.115
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.17202
PM7_Total_Energy_ev	-7158.52678
PM7_Electronic_Energy_ev	-86233.82855
PM7_Dipole_Debye	4.45088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	547.76
PM7_COSMO_Volue_cubic_ang	789.39
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.707923938223938
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(2-thienyl)-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cccs5)Cc6cccc(c6)N)Cc7ccccc7)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc2c(c1)c(n[nH]2)c1cccs1)Cc1cccc(c1)N
InChI	1/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/f/h40H
InChI_3D	1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,8,11,12,9,10,13,16,17,14,15,20,19,18,36,35,38,37,23,22,25,24,27,21,26,34,33,29,28,32,31,30,43,40,39,42,41,46,45,44,47/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;d14;s7;s8;;;d8;s18;d9s10;d11s12;s14d18;s13d19;s15d21;d16s19;s21;d17s28;;;s31;s31;s32;s22s33;s23s34;s24;s25;d28;s26s39;s30s33s37;s30s34s38;s27;d30;s31;s32;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s43;s43;s45;s46;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;-2.8368,-6.6665,0;3.9563,-2.5757,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;3.955,-1.5742,0;.868,-.4979,0;-1.4705,-5.199,0;3.005,-2.8835,0;1.736,-.0013,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;2.6938,-.3126,0;3.0028,-1.2637,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;2.4131,-2.077,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;-3.1775,-7.0324,0;4.3609,-2.8696,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;4.3595,-1.2802,0;.8677,-.9979,0;-1.1314,-4.8315,0;2.8513,-3.3593,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;
Duplicates	CHEMBL108498
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108498.sdf