CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37610 (12129)

Formula C₆H₈

MW 80.13

InChIKey MGNZXYYWBUKAII-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 21.5215

PM7_Total_Energy_ev -844.27697

PM7_Electronic_Energy_ev -3579.76725

PM7_Dipole_Debye 0.80507

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 125.32

PM7_COSMO_Volue_cubic_ang 114.64

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 1.9554014822456294

OPENEYE_Name cyclohexa-1,3-diene

SMILES C1=CCCC=C1

Canonical_SMILES C1CC=CC=C1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCCCHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s1;s2;s3;s4;s5;s5;s6;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI37610

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.sdf

Formula	C₆H₈
MW	80.13
InChIKey	MGNZXYYWBUKAII-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	21.5215
PM7_Total_Energy_ev	-844.27697
PM7_Electronic_Energy_ev	-3579.76725
PM7_Dipole_Debye	0.80507
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	125.32
PM7_COSMO_Volue_cubic_ang	114.64
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	1.9554014822456294
OPENEYE_Name	cyclohexa-1,3-diene
SMILES	C1=CCCC=C1
Canonical_SMILES	C1CC=CC=C1
InChI	1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
InChI_3D	1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCCCHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s1;s2;s3;s4;s5;s5;s6;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI37610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37610.sdf