CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28097 (8022)

Formula C₆H₅Cl

MW 112.56

InChIKey MVPPADPHJFYWMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.34

PSA 0

MR 31.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.4606

PM7_Total_Energy_ev -1071.12318

PM7_Electronic_Energy_ev -4222.17575

PM7_Dipole_Debye 2.10106

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 139.11

PM7_COSMO_Volue_cubic_ang 130.82

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.553

PM7_Global_Hardness_ev 4.7765

PM7_Global_Softness_ev 0.20935831675913325

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.194125

PM7_Electrophilicity_ev 2.662712472521721

OPENEYE_Name chlorobenzene

SMILES c1ccc(cc1)Cl

Canonical_SMILES Clc1ccccc1

InChI 1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCClHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI28097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.sdf

Formula	C₆H₅Cl
MW	112.56
InChIKey	MVPPADPHJFYWMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.34
PSA	0
MR	31.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.4606
PM7_Total_Energy_ev	-1071.12318
PM7_Electronic_Energy_ev	-4222.17575
PM7_Dipole_Debye	2.10106
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	139.11
PM7_COSMO_Volue_cubic_ang	130.82
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.553
PM7_Global_Hardness_ev	4.7765
PM7_Global_Softness_ev	0.20935831675913325
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.194125
PM7_Electrophilicity_ev	2.662712472521721
OPENEYE_Name	chlorobenzene
SMILES	c1ccc(cc1)Cl
Canonical_SMILES	Clc1ccccc1
InChI	1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCClHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI28097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28097.sdf