CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47034 (13748)

Formula C₈H₈

MW 104.15

InChIKey KDUIUFJBNGTBMD-DLMDZQPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 3.29

logP 2.2248

PSA 0

MR 36.56

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.18821

PM7_Total_Energy_ev -1088.6769

PM7_Electronic_Energy_ev -5060.73918

PM7_Dipole_Debye 0.00521

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 147.99

PM7_COSMO_Volue_cubic_ang 143.96

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.3786188001889466

OPENEYE_Name cyclooctatetraene

SMILES C1=CC=CC=CC=C1

Canonical_SMILES C1=CC=CC=CC=C1

InChI 1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-

InChI_3D 1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-

AuxInfo 1/0/N:6,8,5,7,2,4,1,3/E:(1,2,3,4,5,6,7,8)/rA:16nCCCCCCCCHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;s6w7;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.7158,.7106,0;-.005,-1.005,0;.7057,-1.7156,0;1.7208,.7106,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;-.4611,.1933,0;.5253,1.1729,0;-.4674,-1.1952,0;.5144,-2.1775,0;1.9121,1.1726,0;2.8945,.189,0;1.9029,-2.1772,0;2.8826,-1.1928,0;

Duplicates ChEBI47034

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.sdf

Formula	C₈H₈
MW	104.15
InChIKey	KDUIUFJBNGTBMD-DLMDZQPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	3.29
logP	2.2248
PSA	0
MR	36.56
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.18821
PM7_Total_Energy_ev	-1088.6769
PM7_Electronic_Energy_ev	-5060.73918
PM7_Dipole_Debye	0.00521
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	147.99
PM7_COSMO_Volue_cubic_ang	143.96
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.3786188001889466
OPENEYE_Name	cyclooctatetraene
SMILES	C1=CC=CC=CC=C1
Canonical_SMILES	C1=CC=CC=CC=C1
InChI	1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-
InChI_3D	1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
AuxInfo	1/0/N:6,8,5,7,2,4,1,3/E:(1,2,3,4,5,6,7,8)/rA:16nCCCCCCCCHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;s6w7;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.7158,.7106,0;-.005,-1.005,0;.7057,-1.7156,0;1.7208,.7106,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;-.4611,.1933,0;.5253,1.1729,0;-.4674,-1.1952,0;.5144,-2.1775,0;1.9121,1.1726,0;2.8945,.189,0;1.9029,-2.1772,0;2.8826,-1.1928,0;
Duplicates	ChEBI47034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47034.sdf