CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36716 (11950)

Formula C₁₂H₉Cl

MW 188.66

InChIKey NMWSKOLWZZWHPL-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 36.92469

PM7_Total_Energy_ev -1861.90563

PM7_Electronic_Energy_ev -10196.94313

PM7_Dipole_Debye 2.23235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 217.67

PM7_COSMO_Volue_cubic_ang 224.99

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.8042340205609566

OPENEYE_Name 1-chloro-3-phenyl-benzene

SMILES c1ccc(cc1)c2cccc(c2)Cl

Canonical_SMILES Clc1cccc(c1)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(5,6)/rA:22nCCCCCCCCCCCCClHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;

Duplicates ChEBI36716

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.sdf

Formula	C₁₂H₉Cl
MW	188.66
InChIKey	NMWSKOLWZZWHPL-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	36.92469
PM7_Total_Energy_ev	-1861.90563
PM7_Electronic_Energy_ev	-10196.94313
PM7_Dipole_Debye	2.23235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	217.67
PM7_COSMO_Volue_cubic_ang	224.99
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.8042340205609566
OPENEYE_Name	1-chloro-3-phenyl-benzene
SMILES	c1ccc(cc1)c2cccc(c2)Cl
Canonical_SMILES	Clc1cccc(c1)c1ccccc1
InChI	1/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChI_3D	1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(5,6)/rA:22nCCCCCCCCCCCCClHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;
Duplicates	ChEBI36716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36716.sdf