CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37611 (12130)

Formula C₆H₈

MW 80.13

InChIKey UVJHQYIOXKWHFD-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 1.87

logP 1.8926

PSA 0

MR 27.894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.15004

PM7_Total_Energy_ev -844.29226

PM7_Electronic_Energy_ev -3571.27552

PM7_Dipole_Debye 0.00027

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev 1.126

PM7_COSMO_Area_square_ang 124.6

PM7_COSMO_Volue_cubic_ang 113.77

PM7_Electron_Affinity_ev -1.126

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 10.33

PM7_Global_Hardness_ev 5.165

PM7_Global_Softness_ev 0.1936108422071636

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.29125

PM7_Electrophilicity_ev 1.579237270087125

OPENEYE_Name cyclohexa-1,4-diene

SMILES C1=CCC=CC1

Canonical_SMILES C1=CCC=CC1

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

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

AuxInfo 1/0/N:1,2,5,6,3,4/E:(1,2,5,6)(3,4)/rA:14nCCCCCCHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;s4;s5;s5;s6;s6;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;;1.735,1.0052,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;.8675,2.0129,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI37611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.sdf

Formula	C₆H₈
MW	80.13
InChIKey	UVJHQYIOXKWHFD-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	1.87
logP	1.8926
PSA	0
MR	27.894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.15004
PM7_Total_Energy_ev	-844.29226
PM7_Electronic_Energy_ev	-3571.27552
PM7_Dipole_Debye	0.00027
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	1.126
PM7_COSMO_Area_square_ang	124.6
PM7_COSMO_Volue_cubic_ang	113.77
PM7_Electron_Affinity_ev	-1.126
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	10.33
PM7_Global_Hardness_ev	5.165
PM7_Global_Softness_ev	0.1936108422071636
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.29125
PM7_Electrophilicity_ev	1.579237270087125
OPENEYE_Name	cyclohexa-1,4-diene
SMILES	C1=CCC=CC1
Canonical_SMILES	C1=CCC=CC1
InChI	1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
InChI_3D	1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
AuxInfo	1/0/N:1,2,5,6,3,4/E:(1,2,5,6)(3,4)/rA:14nCCCCCCHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;s4;s5;s5;s6;s6;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;;1.735,1.0052,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;.8675,2.0129,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI37611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37611.sdf