CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16716 (5842)

Formula C₆H₆

MW 78.11

InChIKey UHOVQNZJYSORNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

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 2.3

logP 1.6866

PSA 0

MR 26.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.96092

PM7_Total_Energy_ev -817.56174

PM7_Electronic_Energy_ev -3250.68305

PM7_Dipole_Debye 0.00027

PM7_Point_Group D6h

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 119.73

PM7_COSMO_Volue_cubic_ang 108.13

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 10.053

PM7_Global_Hardness_ev 5.0265

PM7_Global_Softness_ev 0.19894558838157764

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.256625

PM7_Electrophilicity_ev 2.286604023674525

OPENEYE_Name benzene

SMILES c1ccccc1

Canonical_SMILES c1ccccc1

InChI 1/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI_3D 1S/C6H6/c1-2-4-6-5-3-1/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:12nCCCCCCHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI16716;ChEBI193039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.sdf

Formula	C₆H₆
MW	78.11
InChIKey	UHOVQNZJYSORNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
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	2.3
logP	1.6866
PSA	0
MR	26.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.96092
PM7_Total_Energy_ev	-817.56174
PM7_Electronic_Energy_ev	-3250.68305
PM7_Dipole_Debye	0.00027
PM7_Point_Group	D6h
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	119.73
PM7_COSMO_Volue_cubic_ang	108.13
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	10.053
PM7_Global_Hardness_ev	5.0265
PM7_Global_Softness_ev	0.19894558838157764
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.256625
PM7_Electrophilicity_ev	2.286604023674525
OPENEYE_Name	benzene
SMILES	c1ccccc1
Canonical_SMILES	c1ccccc1
InChI	1/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI_3D	1S/C6H6/c1-2-4-6-5-3-1/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:12nCCCCCCHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI16716;ChEBI193039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16716.sdf