CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37892 (12187)

Formula C₈H₁₀

MW 106.17

InChIKey LHNSMWDERKGLJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

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 2.72

logP 2.4488

PSA 0

MR 37.034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.08377

PM7_Total_Energy_ev -1116.24516

PM7_Electronic_Energy_ev -5481.60882

PM7_Dipole_Debye 0.2389

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 150.83

PM7_COSMO_Volue_cubic_ang 150.52

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 1.8938122144985103

OPENEYE_Name (1~{Z},3~{Z},6~{Z})-cycloocta-1,3,6-triene

SMILES C1=CCC=CCC=C1

Canonical_SMILES C1=CCC=CC=CC1

InChI 1/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2

InChI_3D 1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-

AuxInfo 1/0/N:1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:s1;w1;w2;;w5;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;/rC:-.7158,-.7106,0;-.7208,-1.7156,0;;-.0101,-2.4262,0;1.7158,-.7106,0;1.7055,-1.7105,0;1.005,0,0;.9949,-2.4262,0;-1.1769,-.5173,0;-1.1832,-1.9058,0;-.1905,.4623,0;-.2014,-2.8881,0;2.1787,-.5216,0;2.1668,-1.9034,0;.8756,.483,0;1.438,.25,0;1.4285,-2.6752,0;.8661,-2.9093,0;

Duplicates ChEBI37892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	LHNSMWDERKGLJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
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	2.72
logP	2.4488
PSA	0
MR	37.034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.08377
PM7_Total_Energy_ev	-1116.24516
PM7_Electronic_Energy_ev	-5481.60882
PM7_Dipole_Debye	0.2389
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	150.83
PM7_COSMO_Volue_cubic_ang	150.52
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	1.8938122144985103
OPENEYE_Name	(1~{Z},3~{Z},6~{Z})-cycloocta-1,3,6-triene
SMILES	C1=CCC=CCC=C1
Canonical_SMILES	C1=CCC=CC=CC1
InChI	1/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2
InChI_3D	1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-
AuxInfo	1/0/N:1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:s1;w1;w2;;w5;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;/rC:-.7158,-.7106,0;-.7208,-1.7156,0;;-.0101,-2.4262,0;1.7158,-.7106,0;1.7055,-1.7105,0;1.005,0,0;.9949,-2.4262,0;-1.1769,-.5173,0;-1.1832,-1.9058,0;-.1905,.4623,0;-.2014,-2.8881,0;2.1787,-.5216,0;2.1668,-1.9034,0;.8756,.483,0;1.438,.25,0;1.4285,-2.6752,0;.8661,-2.9093,0;
Duplicates	ChEBI37892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37892.sdf