CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33074 (10483)

Formula C₈H₆

MW 102.14

InChIKey GUVXZFRDPCKWEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 15

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 2.58

logP 1.9788

PSA 0

MR 34.446

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.41981

PM7_Total_Energy_ev -1060.38177

PM7_Electronic_Energy_ev -4784.39672

PM7_Dipole_Debye 0.00404

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 138.67

PM7_COSMO_Volue_cubic_ang 130.74

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.5923300490931407

OPENEYE_Name pentalene

SMILES C1=CC2=CC=CC2=C1

Canonical_SMILES C1=CC2=CC=CC2=C1

InChI 1/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H

InChI_3D 1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H

AuxInfo 1/0/N:1,2,3,5,6,4,7,8/E:(1,2)(3,4,5,6)(7,8)/rA:14nCCCCCCCCHHHHHH/rB:;d1;d2;s1;s2;s3d6;s4d5s7;s1;s2;s3;s4;s5;s6;/rC:;-3.084,.0206,0;-.5952,-.8105,0;-2.4879,.8237,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.5501,-.4949,0;-1.54,.5051,0;.5,-.0025,0;-3.584,.0256,0;-.4431,-1.2868,0;-2.6376,1.3008,0;-.4318,1.2919,0;-2.6636,-1.2681,0;

Duplicates ChEBI33074

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.sdf

Formula	C₈H₆
MW	102.14
InChIKey	GUVXZFRDPCKWEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	15
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	2.58
logP	1.9788
PSA	0
MR	34.446
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.41981
PM7_Total_Energy_ev	-1060.38177
PM7_Electronic_Energy_ev	-4784.39672
PM7_Dipole_Debye	0.00404
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	138.67
PM7_COSMO_Volue_cubic_ang	130.74
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.5923300490931407
OPENEYE_Name	pentalene
SMILES	C1=CC2=CC=CC2=C1
Canonical_SMILES	C1=CC2=CC=CC2=C1
InChI	1/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H
InChI_3D	1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H
AuxInfo	1/0/N:1,2,3,5,6,4,7,8/E:(1,2)(3,4,5,6)(7,8)/rA:14nCCCCCCCCHHHHHH/rB:;d1;d2;s1;s2;s3d6;s4d5s7;s1;s2;s3;s4;s5;s6;/rC:;-3.084,.0206,0;-.5952,-.8105,0;-2.4879,.8237,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.5501,-.4949,0;-1.54,.5051,0;.5,-.0025,0;-3.584,.0256,0;-.4431,-1.2868,0;-2.6376,1.3008,0;-.4318,1.2919,0;-2.6636,-1.2681,0;
Duplicates	ChEBI33074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33074.sdf