CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195206 (108382)

Formula C₆H₆

MW 78.11

InChIKey LQABCMYNMHGWFU-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 1

XLogP3 0

XLogP 5.91

logP 1.6466

PSA 0

MR 25.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.30755

PM7_Total_Energy_ev -812.60852

PM7_Electronic_Energy_ev -3262.50023

PM7_Dipole_Debye 2.30623

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 120.59

PM7_COSMO_Volue_cubic_ang 110.18

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.4621511439796624

OPENEYE_Name cyclohexa-1,2,3-triene

SMILES C=1=C=CCCC1

Canonical_SMILES C1CC=C=C=C1

InChI 1/C6H6/c1-2-4-6-5-3-1/h1,6H,2,4H2

InChI_3D 1S/C6H6/c1-2-4-6-5-3-1/h1,6H,2,4H2

AuxInfo 1/0/N:3,5,1,6,2,4/E:(1,6)(2,4)(3,5)/rA:12nCCCCCCHHHHHH/rB:d1;d1;d2;s3;s4s5;s3;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI195206

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.sdf

Formula	C₆H₆
MW	78.11
InChIKey	LQABCMYNMHGWFU-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	1
XLogP3	0
XLogP	5.91
logP	1.6466
PSA	0
MR	25.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.30755
PM7_Total_Energy_ev	-812.60852
PM7_Electronic_Energy_ev	-3262.50023
PM7_Dipole_Debye	2.30623
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	120.59
PM7_COSMO_Volue_cubic_ang	110.18
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.4621511439796624
OPENEYE_Name	cyclohexa-1,2,3-triene
SMILES	C=1=C=CCCC1
Canonical_SMILES	C1CC=C=C=C1
InChI	1/C6H6/c1-2-4-6-5-3-1/h1,6H,2,4H2
InChI_3D	1S/C6H6/c1-2-4-6-5-3-1/h1,6H,2,4H2
AuxInfo	1/0/N:3,5,1,6,2,4/E:(1,6)(2,4)(3,5)/rA:12nCCCCCCHHHHHH/rB:d1;d1;d2;s3;s4s5;s3;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI195206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195206.sdf