CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100301 (324)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey KHIVJUGWFVBXIC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.4508

PSA 79.04

MR 116.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.64124

PM7_Total_Energy_ev -4310.4093

PM7_Electronic_Energy_ev -36441.44968

PM7_Dipole_Debye 5.71085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.726

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 371.55

PM7_COSMO_Volue_cubic_ang 449.71

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 7.726

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 2.730324036065093

OPENEYE_Name (3~{R})-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1cc(cc(c1)OC)CN2c3c4cc(ccc4sc3C(=O)NC(C2)C)OC

Canonical_SMILES COc1cccc(c1)CN1C[C@@H](C)NC(=O)c2c1c1cc(OC)ccc1s2

InChI 1/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1

AuxInfo 1/1/N:18,20,19,1,2,3,4,5,7,6,16,21,17,9,12,11,8,13,10,14,15,22,23,24,26,25,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s8;s4d6;d3s7;s5d8;d10;s14;;s16;s17;;;s9;s15s17;s10s16s21;d15;s11s19;s12s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.1398,-3.3015,0;1.0856,-3.6261,0;.702,-1.6632,0;.8675,1.5027,0;1.6478,-1.9878,0;.8675,.4975,0;2.5219,-1.5021,0;-.0521,-2.3201,0;0,2.0104,0;1.8396,-2.9693,0;3.254,-2.1833,0;4.243,-2.0357,0;3.4251,.0571,0;4.3803,-.239,0;6.1111,.0193,0;-1.752,-2.6524,0;-.866,3.5104,0;1.7328,-.0038,0;4.7443,-1.1704,0;2.5981,-.505,0;4.8052,-2.8628,0;-.9979,-1.9955,0;0,3.0104,0;2.8323,-3.0901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.2373,-3.6299,0;1.1815,-4.1168,0;.606,-1.1725,0;1.3012,1.7514,0;3.6758,.4898,0;3.0591,.3977,0;4.4184,.2595,0;6.1849,-.4752,0;6.0373,.5138,0;6.6056,.0931,0;-1.4235,-3.0294,0;-2.0804,-2.2753,0;-2.129,-2.9808,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;5.2428,-1.2085,0;

Duplicates CHEMBL100301;CHEMBL103304

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	KHIVJUGWFVBXIC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.4508
PSA	79.04
MR	116.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.64124
PM7_Total_Energy_ev	-4310.4093
PM7_Electronic_Energy_ev	-36441.44968
PM7_Dipole_Debye	5.71085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.726
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	371.55
PM7_COSMO_Volue_cubic_ang	449.71
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	7.726
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	2.730324036065093
OPENEYE_Name	(3~{R})-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2c3c4cc(ccc4sc3C(=O)NC(C2)C)OC
Canonical_SMILES	COc1cccc(c1)CN1C[C@@H](C)NC(=O)c2c1c1cc(OC)ccc1s2
InChI	1/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1
AuxInfo	1/1/N:18,20,19,1,2,3,4,5,7,6,16,21,17,9,12,11,8,13,10,14,15,22,23,24,26,25,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s8;s4d6;d3s7;s5d8;d10;s14;;s16;s17;;;s9;s15s17;s10s16s21;d15;s11s19;s12s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.1398,-3.3015,0;1.0856,-3.6261,0;.702,-1.6632,0;.8675,1.5027,0;1.6478,-1.9878,0;.8675,.4975,0;2.5219,-1.5021,0;-.0521,-2.3201,0;0,2.0104,0;1.8396,-2.9693,0;3.254,-2.1833,0;4.243,-2.0357,0;3.4251,.0571,0;4.3803,-.239,0;6.1111,.0193,0;-1.752,-2.6524,0;-.866,3.5104,0;1.7328,-.0038,0;4.7443,-1.1704,0;2.5981,-.505,0;4.8052,-2.8628,0;-.9979,-1.9955,0;0,3.0104,0;2.8323,-3.0901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.2373,-3.6299,0;1.1815,-4.1168,0;.606,-1.1725,0;1.3012,1.7514,0;3.6758,.4898,0;3.0591,.3977,0;4.4184,.2595,0;6.1849,-.4752,0;6.0373,.5138,0;6.6056,.0931,0;-1.4235,-3.0294,0;-2.0804,-2.2753,0;-2.129,-2.9808,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;5.2428,-1.2085,0;
Duplicates	CHEMBL100301;CHEMBL103304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100301.sdf