CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37612 (12131)

Formula C₆H₈

MW 80.13

InChIKey NMGSDTSOSIPXTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

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 3.84

logP 1.8816

PSA 0

MR 27.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.69842

PM7_Total_Energy_ev -841.28104

PM7_Electronic_Energy_ev -3592.38658

PM7_Dipole_Debye 1.42089

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.909

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 125.56

PM7_COSMO_Volue_cubic_ang 116.18

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 7.909

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 2.6593860123647604

OPENEYE_Name cyclohexa-1,2-diene

SMILES C=1=CCCCC1

Canonical_SMILES C1CC=C=CC1

InChI 1/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2

InChI_3D 1S/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2

AuxInfo 1/0/N:2,4,1,6,3,5/E:(1,5)(2,6)/rA:14nCCCCCCHHHHHHHH/rB:d1;d1;s2;s3;s4s5;s2;s3;s4;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;1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI37612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.sdf

Formula	C₆H₈
MW	80.13
InChIKey	NMGSDTSOSIPXTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
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	3.84
logP	1.8816
PSA	0
MR	27.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.69842
PM7_Total_Energy_ev	-841.28104
PM7_Electronic_Energy_ev	-3592.38658
PM7_Dipole_Debye	1.42089
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.909
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	125.56
PM7_COSMO_Volue_cubic_ang	116.18
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	7.909
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	2.6593860123647604
OPENEYE_Name	cyclohexa-1,2-diene
SMILES	C=1=CCCCC1
Canonical_SMILES	C1CC=C=CC1
InChI	1/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2
InChI_3D	1S/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2
AuxInfo	1/0/N:2,4,1,6,3,5/E:(1,5)(2,6)/rA:14nCCCCCCHHHHHHHH/rB:d1;d1;s2;s3;s4s5;s2;s3;s4;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;1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI37612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37612.sdf