CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101247 (1322)

Formula C₁₉H₁₈N₂O₂S

MW 338.42

InChIKey GMMKBMFISPUHMR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.1433

PSA 78.6

MR 104.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.87236

PM7_Total_Energy_ev -3716.01108

PM7_Electronic_Energy_ev -28569.99893

PM7_Dipole_Debye 7.15101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.557

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 346.17

PM7_COSMO_Volue_cubic_ang 392.41

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 7.557

PM7_Energy_Gap_ev 6.809

PM7_Global_Hardness_ev 3.4045

PM7_Global_Softness_ev 0.293728888236158

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -0.851125

PM7_Electrophilicity_ev 2.5324212439418416

OPENEYE_Name (2~{R})-2-benzyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1ccc(cc1)CC2CNC(=O)c3c(c4cc(ccc4s3)OC)N2

Canonical_SMILES COc1ccc2c(c1)c1N[C@@H](CNC(=O)c1s2)Cc1ccccc1

InChI 1/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/t13-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,19,8,16,10,17,12,9,13,11,14,15,21,20,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d8;s7d9;d11;s14;;s16;;s10s17;s11s17;s15s16;d15;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1593,9.3134,0;.1782,9.1202,0;1.494,7.614,0;.5129,7.4208,0;0,2.0104,0;0,6.5623,0;1.8173,8.5604,0;-.145,8.1739,0;-.9749,6.7849,0;-1.7568,6.1614,0;-.9749,4.5379,0;0,4.7604,0;3.4563,8.0006,0;0,3.0104,0;.4339,5.6614,0;-1.7568,5.1614,0;-2.6577,6.5953,0;2.7984,8.7536,0;-1.0646,7.7808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3209,9.7866,0;-.1508,9.4967,0;1.823,7.2375,0;-1.3658,4.2261,0;-.758,4.0874,0;.4875,4.6491,0;3.0798,7.6716,0;3.8329,8.3295,0;3.7853,7.624,0;.5,3.0104,0;-.5,3.0104,0;.9339,5.6614,0;-2.2072,4.9444,0;

Duplicates CHEMBL101247;CHEMBL318591

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.sdf

Formula	C₁₉H₁₈N₂O₂S
MW	338.42
InChIKey	GMMKBMFISPUHMR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.1433
PSA	78.6
MR	104.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.87236
PM7_Total_Energy_ev	-3716.01108
PM7_Electronic_Energy_ev	-28569.99893
PM7_Dipole_Debye	7.15101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.557
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	346.17
PM7_COSMO_Volue_cubic_ang	392.41
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	7.557
PM7_Energy_Gap_ev	6.809
PM7_Global_Hardness_ev	3.4045
PM7_Global_Softness_ev	0.293728888236158
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-0.851125
PM7_Electrophilicity_ev	2.5324212439418416
OPENEYE_Name	(2~{R})-2-benzyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1ccc(cc1)CC2CNC(=O)c3c(c4cc(ccc4s3)OC)N2
Canonical_SMILES	COc1ccc2c(c1)c1N[C@@H](CNC(=O)c1s2)Cc1ccccc1
InChI	1/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/t13-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,19,8,16,10,17,12,9,13,11,14,15,21,20,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d8;s7d9;d11;s14;;s16;;s10s17;s11s17;s15s16;d15;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1593,9.3134,0;.1782,9.1202,0;1.494,7.614,0;.5129,7.4208,0;0,2.0104,0;0,6.5623,0;1.8173,8.5604,0;-.145,8.1739,0;-.9749,6.7849,0;-1.7568,6.1614,0;-.9749,4.5379,0;0,4.7604,0;3.4563,8.0006,0;0,3.0104,0;.4339,5.6614,0;-1.7568,5.1614,0;-2.6577,6.5953,0;2.7984,8.7536,0;-1.0646,7.7808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3209,9.7866,0;-.1508,9.4967,0;1.823,7.2375,0;-1.3658,4.2261,0;-.758,4.0874,0;.4875,4.6491,0;3.0798,7.6716,0;3.8329,8.3295,0;3.7853,7.624,0;.5,3.0104,0;-.5,3.0104,0;.9339,5.6614,0;-2.2072,4.9444,0;
Duplicates	CHEMBL101247;CHEMBL318591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101247.sdf