CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106885 (7310)

Formula C₁₄H₈ClNO₃S

MW 305.74

InChIKey YTMLTYDEDOWMFT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.9758

PSA 98.4

MR 81.1847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.59155

PM7_Total_Energy_ev -3342.23302

PM7_Electronic_Energy_ev -21555.62268

PM7_Dipole_Debye 3.56106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 282.78

PM7_COSMO_Volue_cubic_ang 316.11

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.4546667952674897

OPENEYE_Name 8-chloro-5-hydroxy-4-(3-thienyl)-1~{H}-1-benzazepine-2,3-dione

SMILES c1cc(cc2c1c(c(c(=O)c(=O)[nH]2)c3ccsc3)O)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1cscc1

InChI 1/C14H8ClNO3S/c15-8-1-2-9-10(5-8)16-14(19)13(18)11(12(9)17)7-3-4-20-6-7/h1-6,17H,(H,16,18,19)/f/h16H

InChI_3D 1S/C14H8ClNO3S/c15-8-1-2-9-10(5-8)16-14(19)13(18)11(12(9)17)7-3-4-20-6-7/h1-6,17H,(H,16,18,19)

AuxInfo 1/1/N:2,1,3,5,4,6,8,10,7,9,11,12,13,14,20,15,18,16,17,19/F:m/rA:28nCCCCCCCCCCCCCCNOOOSClHHHHHHHH/rB:d1;;;d3;;s1;s3d6;s4d7;s2d4;s8;s7d11;s11;s13;s9s14;d13;d14;s12;s5s6;s10;s1;s2;s3;s4;s5;s6;s15;s18;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;.0798,-2.6612,0;3.0895,1.006,0;-.7556,-3.2107,0;-1.1881,-1.6497,0;2.2192,-.5026,0;-.1876,-1.696,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;-1.5405,-2.5905,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;.5479,-2.837,0;3.0902,1.506,0;-.7773,-3.7102,0;-1.4634,-1.2323,0;1.5415,1.629,0;2.1262,-2.2574,0;

Duplicates CHEMBL106885

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.sdf

Formula	C₁₄H₈ClNO₃S
MW	305.74
InChIKey	YTMLTYDEDOWMFT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.9758
PSA	98.4
MR	81.1847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.59155
PM7_Total_Energy_ev	-3342.23302
PM7_Electronic_Energy_ev	-21555.62268
PM7_Dipole_Debye	3.56106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	282.78
PM7_COSMO_Volue_cubic_ang	316.11
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.4546667952674897
OPENEYE_Name	8-chloro-5-hydroxy-4-(3-thienyl)-1~{H}-1-benzazepine-2,3-dione
SMILES	c1cc(cc2c1c(c(c(=O)c(=O)[nH]2)c3ccsc3)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1cscc1
InChI	1/C14H8ClNO3S/c15-8-1-2-9-10(5-8)16-14(19)13(18)11(12(9)17)7-3-4-20-6-7/h1-6,17H,(H,16,18,19)/f/h16H
InChI_3D	1S/C14H8ClNO3S/c15-8-1-2-9-10(5-8)16-14(19)13(18)11(12(9)17)7-3-4-20-6-7/h1-6,17H,(H,16,18,19)
AuxInfo	1/1/N:2,1,3,5,4,6,8,10,7,9,11,12,13,14,20,15,18,16,17,19/F:m/rA:28nCCCCCCCCCCCCCCNOOOSClHHHHHHHH/rB:d1;;;d3;;s1;s3d6;s4d7;s2d4;s8;s7d11;s11;s13;s9s14;d13;d14;s12;s5s6;s10;s1;s2;s3;s4;s5;s6;s15;s18;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;.0798,-2.6612,0;3.0895,1.006,0;-.7556,-3.2107,0;-1.1881,-1.6497,0;2.2192,-.5026,0;-.1876,-1.696,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;-1.5405,-2.5905,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;.5479,-2.837,0;3.0902,1.506,0;-.7773,-3.7102,0;-1.4634,-1.2323,0;1.5415,1.629,0;2.1262,-2.2574,0;
Duplicates	CHEMBL106885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106885.sdf