CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105125 (5326)

Formula C₁₄H₈ClNO₃S

MW 305.74

InChIKey SFVNCVNQYZSJLT-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 1.94

logP 2.9758

PSA 98.4

MR 81.1847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.34875

PM7_Total_Energy_ev -3342.22599

PM7_Electronic_Energy_ev -21524.34742

PM7_Dipole_Debye 3.4437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 283.52

PM7_COSMO_Volue_cubic_ang 314.73

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.6698323275314446

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

SMILES c1cc(sc1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1cccs1

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

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

AuxInfo 1/1/N:1,4,3,2,6,5,9,7,8,10,12,11,13,14,20,15,18,16,17,19/F:m/rA:28nCCCCCCCCCCCCCCNOOOSClHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s7;s10d11;s12;s13;s8s14;d13;d14;s11;s6s10;s9;s1;s2;s3;s4;s5;s6;s15;s18;/rC:-.7574,-3.2146,0;3.0837,-1.0052,0;3.9567,-.5076,0;.0777,-2.6618,0;3.0895,1.006,0;-1.5384,-2.59,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.1876,-1.696,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;-1.1912,-1.6518,0;4.8276,.9945,0;-.7799,-3.7141,0;3.0816,-1.5052,0;4.3887,-.7594,0;.5458,-2.8375,0;3.0902,1.506,0;-2.0201,-2.7238,0;1.5415,1.629,0;2.1262,-2.2574,0;

Duplicates CHEMBL105125

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.sdf

Formula	C₁₄H₈ClNO₃S
MW	305.74
InChIKey	SFVNCVNQYZSJLT-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	1.94
logP	2.9758
PSA	98.4
MR	81.1847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.34875
PM7_Total_Energy_ev	-3342.22599
PM7_Electronic_Energy_ev	-21524.34742
PM7_Dipole_Debye	3.4437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	283.52
PM7_COSMO_Volue_cubic_ang	314.73
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.6698323275314446
OPENEYE_Name	8-chloro-5-hydroxy-4-(2-thienyl)-1~{H}-1-benzazepine-2,3-dione
SMILES	c1cc(sc1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1cccs1
InChI	1/C14H8ClNO3S/c15-7-3-4-8-9(6-7)16-14(19)13(18)11(12(8)17)10-2-1-5-20-10/h1-6,17H,(H,16,18,19)/f/h16H
InChI_3D	1S/C14H8ClNO3S/c15-7-3-4-8-9(6-7)16-14(19)13(18)11(12(8)17)10-2-1-5-20-10/h1-6,17H,(H,16,18,19)
AuxInfo	1/1/N:1,4,3,2,6,5,9,7,8,10,12,11,13,14,20,15,18,16,17,19/F:m/rA:28nCCCCCCCCCCCCCCNOOOSClHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s7;s10d11;s12;s13;s8s14;d13;d14;s11;s6s10;s9;s1;s2;s3;s4;s5;s6;s15;s18;/rC:-.7574,-3.2146,0;3.0837,-1.0052,0;3.9567,-.5076,0;.0777,-2.6618,0;3.0895,1.006,0;-1.5384,-2.59,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.1876,-1.696,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-1,.0007,0;-.1859,1.6971,0;1.6481,-2.1108,0;-1.1912,-1.6518,0;4.8276,.9945,0;-.7799,-3.7141,0;3.0816,-1.5052,0;4.3887,-.7594,0;.5458,-2.8375,0;3.0902,1.506,0;-2.0201,-2.7238,0;1.5415,1.629,0;2.1262,-2.2574,0;
Duplicates	CHEMBL105125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105125.sdf