CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100407 (431)

Formula C₂₀H₂₀N₂O₂S

MW 352.45

InChIKey CMSHFTOEGDZOAU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.3621

PSA 69.81

MR 109.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.34118

PM7_Total_Energy_ev -3865.57709

PM7_Electronic_Energy_ev -31691.00354

PM7_Dipole_Debye 8.01659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.697

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 343.24

PM7_COSMO_Volue_cubic_ang 418.02

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 7.697

PM7_Energy_Gap_ev 6.873

PM7_Global_Hardness_ev 3.4365

PM7_Global_Softness_ev 0.29099374363451186

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -0.859125

PM7_Electrophilicity_ev 2.641038884038993

OPENEYE_Name (1~{S})-9-methoxy-1-(o-tolylmethyl)-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1ccc(c(c1)C)CN2c3c4cc(ccc4sc3C(=O)NCC2)OC

Canonical_SMILES COc1ccc2c(c1)c1N(CCNC(=O)c1s2)Cc1ccccc1C

InChI 1/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,16,17,7,20,9,10,12,8,13,11,14,15,21,22,23,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s8;s5d7;s6d8;d11;s14;;s16;s9;;s10;s15s16;s11s17s20;d15;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-3.6521,4.035,0;-3.4588,5.0161,0;-1.9527,3.7002,0;-1.7594,4.6814,0;.8675,1.5027,0;0,2.0104,0;-.901,5.1943,0;-2.899,3.377,0;-2.5125,5.3393,0;-1.1235,6.1692,0;-.5,6.951,0;1.1235,6.1692,0;.901,5.1943,0;2.3856,2.3732,0;-4.0386,2.0727,0;0,3.7604,0;.5,6.951,0;0,4.7604,0;-.9339,7.852,0;-3.0923,2.3959,0;-2.1195,6.2589,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.1252,3.8734,0;-3.8354,5.3451,0;-1.5761,3.3713,0;1.4352,6.5601,0;1.574,5.9523,0;1.401,5.1943,0;1.0122,4.7068,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.2002,2.5458,0;-3.877,1.5995,0;-4.5118,1.9111,0;-.5,3.7604,0;.5,3.7604,0;.7169,7.4015,0;

Duplicates CHEMBL100407

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.sdf

Formula	C₂₀H₂₀N₂O₂S
MW	352.45
InChIKey	CMSHFTOEGDZOAU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.3621
PSA	69.81
MR	109.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.34118
PM7_Total_Energy_ev	-3865.57709
PM7_Electronic_Energy_ev	-31691.00354
PM7_Dipole_Debye	8.01659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.697
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	343.24
PM7_COSMO_Volue_cubic_ang	418.02
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	7.697
PM7_Energy_Gap_ev	6.873
PM7_Global_Hardness_ev	3.4365
PM7_Global_Softness_ev	0.29099374363451186
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-0.859125
PM7_Electrophilicity_ev	2.641038884038993
OPENEYE_Name	(1~{S})-9-methoxy-1-(o-tolylmethyl)-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1ccc(c(c1)C)CN2c3c4cc(ccc4sc3C(=O)NCC2)OC
Canonical_SMILES	COc1ccc2c(c1)c1N(CCNC(=O)c1s2)Cc1ccccc1C
InChI	1/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H20N2O2S/c1-13-5-3-4-6-14(13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,16,17,7,20,9,10,12,8,13,11,14,15,21,22,23,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s8;s5d7;s6d8;d11;s14;;s16;s9;;s10;s15s16;s11s17s20;d15;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-3.6521,4.035,0;-3.4588,5.0161,0;-1.9527,3.7002,0;-1.7594,4.6814,0;.8675,1.5027,0;0,2.0104,0;-.901,5.1943,0;-2.899,3.377,0;-2.5125,5.3393,0;-1.1235,6.1692,0;-.5,6.951,0;1.1235,6.1692,0;.901,5.1943,0;2.3856,2.3732,0;-4.0386,2.0727,0;0,3.7604,0;.5,6.951,0;0,4.7604,0;-.9339,7.852,0;-3.0923,2.3959,0;-2.1195,6.2589,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.1252,3.8734,0;-3.8354,5.3451,0;-1.5761,3.3713,0;1.4352,6.5601,0;1.574,5.9523,0;1.401,5.1943,0;1.0122,4.7068,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.2002,2.5458,0;-3.877,1.5995,0;-4.5118,1.9111,0;-.5,3.7604,0;.5,3.7604,0;.7169,7.4015,0;
Duplicates	CHEMBL100407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100407.sdf