CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34269 (10820)

Formula C₁₂H₉Cl

MW 188.66

InChIKey LAXBNTIAOJWAOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 4.44

logP 4.007

PSA 0

MR 56.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.18774

PM7_Total_Energy_ev -1861.91939

PM7_Electronic_Energy_ev -10375.09786

PM7_Dipole_Debye 1.95751

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 213.15

PM7_COSMO_Volue_cubic_ang 226.82

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 9.441

PM7_Global_Hardness_ev 4.7205

PM7_Global_Softness_ev 0.21184196589344348

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.180125

PM7_Electrophilicity_ev 2.6284654432793135

OPENEYE_Name 1-chloro-2-phenyl-benzene

SMILES c1ccc(cc1)c2ccccc2Cl

Canonical_SMILES Clc1ccccc1c1ccccc1

InChI 1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

InChI_3D 1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(6,7)/rA:22nCCCCCCCCCCCCClHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.872,3.5104,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;

Duplicates ChEBI34269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.sdf

Formula	C₁₂H₉Cl
MW	188.66
InChIKey	LAXBNTIAOJWAOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	4.44
logP	4.007
PSA	0
MR	56.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.18774
PM7_Total_Energy_ev	-1861.91939
PM7_Electronic_Energy_ev	-10375.09786
PM7_Dipole_Debye	1.95751
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	213.15
PM7_COSMO_Volue_cubic_ang	226.82
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	9.441
PM7_Global_Hardness_ev	4.7205
PM7_Global_Softness_ev	0.21184196589344348
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.180125
PM7_Electrophilicity_ev	2.6284654432793135
OPENEYE_Name	1-chloro-2-phenyl-benzene
SMILES	c1ccc(cc1)c2ccccc2Cl
Canonical_SMILES	Clc1ccccc1c1ccccc1
InChI	1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
InChI_3D	1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(6,7)/rA:22nCCCCCCCCCCCCClHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.872,3.5104,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;
Duplicates	ChEBI34269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34269.sdf