CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103678 (3785)

Formula C₁₆H₂₀N₂O₂S

MW 304.41

InChIKey BLLBJTGXHFHGRH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

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 2.96

logP 3.9467

PSA 78.6

MR 94.5829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.00551

PM7_Total_Energy_ev -3375.16018

PM7_Electronic_Energy_ev -25121.30069

PM7_Dipole_Debye 6.89595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.591

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 321.7

PM7_COSMO_Volue_cubic_ang 363.56

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 7.591

PM7_Energy_Gap_ev 6.802

PM7_Global_Hardness_ev 3.401

PM7_Global_Softness_ev 0.2940311673037342

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -0.85025

PM7_Electrophilicity_ev 2.581020288150544

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

SMILES c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)CC(C)C

Canonical_SMILES COc1ccc2c(c1)c1NC[C@H](NC(=O)c1s2)CC(C)C

InChI 1/C16H20N2O2S/c1-9(2)6-10-8-17-14-12-7-11(20-3)4-5-13(12)21-15(14)16(19)18-10/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H20N2O2S/c1-9(2)6-10-8-17-14-12-7-11(20-3)4-5-13(12)21-15(14)16(19)18-10/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)/t10-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,15,3,10,16,11,6,4,7,5,8,9,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;;;s11;s12s13s15;s5s10;s9s11;d9;s6s14;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;3.0678,7.5414,0;2.0239,8.4955,0;1,-1.7321,0;2.1136,6.4975,0;2.0688,7.4965,0;2.273,2.9491,0;1.2082,4.9278,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;3.0902,7.0419,0;3.0453,8.0409,0;3.5673,7.5638,0;2.5234,8.5179,0;1.5244,8.4731,0;2.0015,8.995,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.6131,6.5199,0;1.6141,6.4751,0;1.5693,7.4741,0;2.6019,2.5726,0;1.0752,5.4098,0;

Duplicates CHEMBL103678;CHEMBL322917

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.sdf

Formula	C₁₆H₂₀N₂O₂S
MW	304.41
InChIKey	BLLBJTGXHFHGRH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
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	2.96
logP	3.9467
PSA	78.6
MR	94.5829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.00551
PM7_Total_Energy_ev	-3375.16018
PM7_Electronic_Energy_ev	-25121.30069
PM7_Dipole_Debye	6.89595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.591
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	321.7
PM7_COSMO_Volue_cubic_ang	363.56
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	7.591
PM7_Energy_Gap_ev	6.802
PM7_Global_Hardness_ev	3.401
PM7_Global_Softness_ev	0.2940311673037342
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-0.85025
PM7_Electrophilicity_ev	2.581020288150544
OPENEYE_Name	(3~{R})-3-isobutyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)CC(C)C
Canonical_SMILES	COc1ccc2c(c1)c1NC[C@H](NC(=O)c1s2)CC(C)C
InChI	1/C16H20N2O2S/c1-9(2)6-10-8-17-14-12-7-11(20-3)4-5-13(12)21-15(14)16(19)18-10/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H20N2O2S/c1-9(2)6-10-8-17-14-12-7-11(20-3)4-5-13(12)21-15(14)16(19)18-10/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)/t10-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,15,3,10,16,11,6,4,7,5,8,9,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;;;s11;s12s13s15;s5s10;s9s11;d9;s6s14;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;3.0678,7.5414,0;2.0239,8.4955,0;1,-1.7321,0;2.1136,6.4975,0;2.0688,7.4965,0;2.273,2.9491,0;1.2082,4.9278,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;3.0902,7.0419,0;3.0453,8.0409,0;3.5673,7.5638,0;2.5234,8.5179,0;1.5244,8.4731,0;2.0015,8.995,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.6131,6.5199,0;1.6141,6.4751,0;1.5693,7.4741,0;2.6019,2.5726,0;1.0752,5.4098,0;
Duplicates	CHEMBL103678;CHEMBL322917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103678.sdf