CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105012 (5216)

Formula C₁₆H₁₀ClNO₃

MW 299.71

InChIKey KECVBGHRCDIRLT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

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 2.3

logP 2.9143

PSA 70.16

MR 83.3077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.97477

PM7_Total_Energy_ev -3438.38996

PM7_Electronic_Energy_ev -22939.5807

PM7_Dipole_Debye 3.71022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 292.23

PM7_COSMO_Volue_cubic_ang 326.3

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.6018485335110895

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

SMILES c1ccc(cc1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1ccccc1

InChI 1/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-16(21)15(20)13(14(11)19)9-4-2-1-3-5-9/h1-8,19H,(H,18,20,21)/f/h18H

InChI_3D 1S/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-16(21)15(20)13(14(11)19)9-4-2-1-3-5-9/h1-8,19H,(H,18,20,21)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,16,21,17,20,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10d13;s13;s15;s11s16;d15;d16;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;/rC:-1.4413,-3.2676,0;-1.8092,-2.3377,0;-.4529,-3.4197,0;-1.1824,-1.5519,0;.1739,-2.6339,0;3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;-.1876,-1.696,0;2.2192,-.5026,0;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;4.8276,.9945,0;-1.7532,-3.6585,0;-2.3038,-2.2638,0;-.271,-3.8854,0;-1.3663,-1.087,0;.6681,-2.71,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.5415,1.629,0;2.1262,-2.2574,0;

Duplicates CHEMBL105012

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.sdf

Formula	C₁₆H₁₀ClNO₃
MW	299.71
InChIKey	KECVBGHRCDIRLT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
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	2.3
logP	2.9143
PSA	70.16
MR	83.3077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.97477
PM7_Total_Energy_ev	-3438.38996
PM7_Electronic_Energy_ev	-22939.5807
PM7_Dipole_Debye	3.71022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	292.23
PM7_COSMO_Volue_cubic_ang	326.3
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.6018485335110895
OPENEYE_Name	8-chloro-5-hydroxy-4-phenyl-1~{H}-1-benzazepine-2,3-dione
SMILES	c1ccc(cc1)c2c(c3ccc(cc3[nH]c(=O)c2=O)Cl)O
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)c(=O)c(c2O)c1ccccc1
InChI	1/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-16(21)15(20)13(14(11)19)9-4-2-1-3-5-9/h1-8,19H,(H,18,20,21)/f/h18H
InChI_3D	1S/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-16(21)15(20)13(14(11)19)9-4-2-1-3-5-9/h1-8,19H,(H,18,20,21)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,16,21,17,20,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10d13;s13;s15;s11s16;d15;d16;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;/rC:-1.4413,-3.2676,0;-1.8092,-2.3377,0;-.4529,-3.4197,0;-1.1824,-1.5519,0;.1739,-2.6339,0;3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;-.1876,-1.696,0;2.2192,-.5026,0;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;4.8276,.9945,0;-1.7532,-3.6585,0;-2.3038,-2.2638,0;-.271,-3.8854,0;-1.3663,-1.087,0;.6681,-2.71,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.5415,1.629,0;2.1262,-2.2574,0;
Duplicates	CHEMBL105012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105012.sdf