CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100186 (208)

Formula C₁₃H₁₄N₂O₂S

MW 262.33

InChIKey SAOBRONRQPLGDZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

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 1.71

logP 2.9205

PSA 78.6

MR 80.1619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.14516

PM7_Total_Energy_ev -2925.38613

PM7_Electronic_Energy_ev -19297.03026

PM7_Dipole_Debye 7.13526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.595

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 271.01

PM7_COSMO_Volue_cubic_ang 293.1

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 7.595

PM7_Energy_Gap_ev 6.805

PM7_Global_Hardness_ev 3.4025

PM7_Global_Softness_ev 0.29390154298310067

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -0.850625

PM7_Electrophilicity_ev 2.5829619764878764

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

SMILES c1cc2c(cc1OC)c3c(s2)C(=O)NCC(N3)C

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

InChI 1/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,10,11,6,4,7,5,8,9,15,14,16,17,18/F:m/rA:32cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;s11;;s5s11;s9s10;d9;s6s13;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/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;2.1921,4.7493,0;2.666,3.8687,0;4.0818,2.84,0;1,-1.7321,0;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;2.1697,5.2488,0;2.6741,4.8823,0;3.0425,4.1976,0;4.3757,3.2446,0;3.7879,2.4355,0;4.4863,2.5462,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.6019,2.5726,0;1.0752,5.4098,0;

Duplicates CHEMBL100186;CHEMBL317027;CHEMBL4578861_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.sdf

Formula	C₁₃H₁₄N₂O₂S
MW	262.33
InChIKey	SAOBRONRQPLGDZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
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	1.71
logP	2.9205
PSA	78.6
MR	80.1619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.14516
PM7_Total_Energy_ev	-2925.38613
PM7_Electronic_Energy_ev	-19297.03026
PM7_Dipole_Debye	7.13526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.595
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	271.01
PM7_COSMO_Volue_cubic_ang	293.1
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	7.595
PM7_Energy_Gap_ev	6.805
PM7_Global_Hardness_ev	3.4025
PM7_Global_Softness_ev	0.29390154298310067
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-0.850625
PM7_Electrophilicity_ev	2.5829619764878764
OPENEYE_Name	(2~{S})-9-methoxy-2-methyl-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc2c(cc1OC)c3c(s2)C(=O)NCC(N3)C
Canonical_SMILES	COc1ccc2c(c1)c1N[C@@H](C)CNC(=O)c1s2
InChI	1/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,10,11,6,4,7,5,8,9,15,14,16,17,18/F:m/rA:32cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;s11;;s5s11;s9s10;d9;s6s13;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/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;2.1921,4.7493,0;2.666,3.8687,0;4.0818,2.84,0;1,-1.7321,0;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;2.1697,5.2488,0;2.6741,4.8823,0;3.0425,4.1976,0;4.3757,3.2446,0;3.7879,2.4355,0;4.4863,2.5462,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.6019,2.5726,0;1.0752,5.4098,0;
Duplicates	CHEMBL100186;CHEMBL317027;CHEMBL4578861_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.sdf