CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186380 (2528230)

Formula C₁₃H₈ClNO

MW 229.67

InChIKey BBOUTVQTMMUARP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.3347

PSA 32.86

MR 67.0847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.39556

PM7_Total_Energy_ev -2451.771

PM7_Electronic_Energy_ev -14599.62379

PM7_Dipole_Debye 4.40585

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 233.55

PM7_COSMO_Volue_cubic_ang 250.24

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 3.474074440052701

OPENEYE_Name 4-chloro-5~{H}-cyclohepta[b]indol-10-one

SMILES c1cc2c3c(ccccc3=O)[nH]c2c(c1)Cl

Canonical_SMILES Clc1cccc2c1[nH]c1c2c(=O)cccc1

InChI 1/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H

InChI_3D 1S/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H

AuxInfo 1/0/N:10,11,1,2,3,9,12,4,7,8,13,5,6,16,14,15/rA:24nCCCCCCCCCCCCCNOClHHHHHHHH/rB:d1;s1;s2;s4;d4;d3s6;d5;s8;d9;s10;d11;s5s12;s6s8;d13;s7;s1;s2;s3;s9;s10;s11;s12;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.309,-2.6831,0;1,-1.7321,0;1.5,-.866,0;.5,-3.2709,0;.5449,-4.2699,0;-.2082,-4.9278,0;-1.1921,-4.7493,0;-1.666,-3.8687,0;-1.273,-2.9491,0;1.309,-2.6831,0;-1.9309,-2.1961,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.0046,-4.4664,0;-.0752,-5.4098,0;-1.486,-5.1538,0;-2.1655,-3.8911,0;1.7845,-2.8376,0;

Duplicates CHEMBL5186380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.sdf

Formula	C₁₃H₈ClNO
MW	229.67
InChIKey	BBOUTVQTMMUARP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.3347
PSA	32.86
MR	67.0847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.39556
PM7_Total_Energy_ev	-2451.771
PM7_Electronic_Energy_ev	-14599.62379
PM7_Dipole_Debye	4.40585
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	233.55
PM7_COSMO_Volue_cubic_ang	250.24
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	3.474074440052701
OPENEYE_Name	4-chloro-5~{H}-cyclohepta[b]indol-10-one
SMILES	c1cc2c3c(ccccc3=O)[nH]c2c(c1)Cl
Canonical_SMILES	Clc1cccc2c1[nH]c1c2c(=O)cccc1
InChI	1/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H
InChI_3D	1S/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H
AuxInfo	1/0/N:10,11,1,2,3,9,12,4,7,8,13,5,6,16,14,15/rA:24nCCCCCCCCCCCCCNOClHHHHHHHH/rB:d1;s1;s2;s4;d4;d3s6;d5;s8;d9;s10;d11;s5s12;s6s8;d13;s7;s1;s2;s3;s9;s10;s11;s12;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.309,-2.6831,0;1,-1.7321,0;1.5,-.866,0;.5,-3.2709,0;.5449,-4.2699,0;-.2082,-4.9278,0;-1.1921,-4.7493,0;-1.666,-3.8687,0;-1.273,-2.9491,0;1.309,-2.6831,0;-1.9309,-2.1961,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.0046,-4.4664,0;-.0752,-5.4098,0;-1.486,-5.1538,0;-2.1655,-3.8911,0;1.7845,-2.8376,0;
Duplicates	CHEMBL5186380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186380.sdf