CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194669 (107844)

Formula C₈H₆ClNO

MW 167.59

InChIKey CENVPIZOTHULGJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

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 1.5

logP 1.9726

PSA 29.1

MR 46.7447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.02226

PM7_Total_Energy_ev -1812.26751

PM7_Electronic_Energy_ev -8690.16812

PM7_Dipole_Debye 1.48344

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 180.61

PM7_COSMO_Volue_cubic_ang 179.37

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.8726907487978015

OPENEYE_Name 6-chloroindolin-2-one

SMILES c1cc(cc2c1CC(=O)N2)Cl

Canonical_SMILES O=C1Cc2c(N1)cc(cc2)Cl

InChI 1/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)

AuxInfo 1/1/N:1,2,8,3,4,6,5,7,11,9,10/F:m/rA:17nCCCCCCCCNOClHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8483,1.7924,0;

Duplicates ChEBI194669

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.sdf

Formula	C₈H₆ClNO
MW	167.59
InChIKey	CENVPIZOTHULGJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
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	1.5
logP	1.9726
PSA	29.1
MR	46.7447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.02226
PM7_Total_Energy_ev	-1812.26751
PM7_Electronic_Energy_ev	-8690.16812
PM7_Dipole_Debye	1.48344
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	180.61
PM7_COSMO_Volue_cubic_ang	179.37
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.8726907487978015
OPENEYE_Name	6-chloroindolin-2-one
SMILES	c1cc(cc2c1CC(=O)N2)Cl
Canonical_SMILES	O=C1Cc2c(N1)cc(cc2)Cl
InChI	1/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
AuxInfo	1/1/N:1,2,8,3,4,6,5,7,11,9,10/F:m/rA:17nCCCCCCCCNOClHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8483,1.7924,0;
Duplicates	ChEBI194669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194669.sdf