CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37891 (12186)

Formula C₈H₁₀

MW 106.17

InChIKey ICPMUWPXCAVOOQ-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 40.53743

PM7_Total_Energy_ev -1116.26694

PM7_Electronic_Energy_ev -5471.84538

PM7_Dipole_Debye 0.67265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 150.52

PM7_COSMO_Volue_cubic_ang 149.11

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.02156016158768

OPENEYE_Name (1~{Z},3~{Z},5~{Z})-cycloocta-1,3,5-triene

SMILES C1=CC=CCCC=C1

Canonical_SMILES C1CC=CC=CC=C1

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

InChI_3D 1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6s7;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;/rC:;.7107,-.7106,0;.005,1.005,0;1.7157,-.7106,0;.7208,1.7156,0;2.4263,.0051,0;1.7258,1.7156,0;2.4366,1.005,0;-.4624,-.1902,0;.5194,-1.1725,0;-.4561,1.1983,0;1.9079,-1.1722,0;.5303,2.1779,0;2.8876,-.1878,0;1.5964,2.1986,0;2.1588,1.9656,0;2.688,1.4372,0;2.9187,.8723,0;

Duplicates ChEBI37891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	ICPMUWPXCAVOOQ-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	40.53743
PM7_Total_Energy_ev	-1116.26694
PM7_Electronic_Energy_ev	-5471.84538
PM7_Dipole_Debye	0.67265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	150.52
PM7_COSMO_Volue_cubic_ang	149.11
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.02156016158768
OPENEYE_Name	(1~{Z},3~{Z},5~{Z})-cycloocta-1,3,5-triene
SMILES	C1=CC=CCCC=C1
Canonical_SMILES	C1CC=CC=CC=C1
InChI	1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2
InChI_3D	1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6s7;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;/rC:;.7107,-.7106,0;.005,1.005,0;1.7157,-.7106,0;.7208,1.7156,0;2.4263,.0051,0;1.7258,1.7156,0;2.4366,1.005,0;-.4624,-.1902,0;.5194,-1.1725,0;-.4561,1.1983,0;1.9079,-1.1722,0;.5303,2.1779,0;2.8876,-.1878,0;1.5964,2.1986,0;2.1588,1.9656,0;2.688,1.4372,0;2.9187,.8723,0;
Duplicates	ChEBI37891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37891.sdf