CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37519 (12102)

Formula C₇H₈

MW 92.14

InChIKey CHVJITGCYZJHLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

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 2.58

logP 2.0587

PSA 0

MR 32.227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.46545

PM7_Total_Energy_ev -966.4077

PM7_Electronic_Energy_ev -4283.08791

PM7_Dipole_Debye 0.65458

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 136.85

PM7_COSMO_Volue_cubic_ang 129.78

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.2262268809690196

OPENEYE_Name cyclohepta-1,3,5-triene

SMILES C1=CC=CCC=C1

Canonical_SMILES C1=CC=CC=CC1

InChI 1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

InChI_3D 1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:15nCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;-.2208,-.4486,0;1.2181,-.4599,0;-1.1083,.6867,0;2.1283,.6528,0;-.772,2.0887,0;1.818,2.0566,0;.2149,2.5887,0;.8379,2.5814,0;

Duplicates ChEBI37519

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.sdf

Formula	C₇H₈
MW	92.14
InChIKey	CHVJITGCYZJHLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
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	2.58
logP	2.0587
PSA	0
MR	32.227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.46545
PM7_Total_Energy_ev	-966.4077
PM7_Electronic_Energy_ev	-4283.08791
PM7_Dipole_Debye	0.65458
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	136.85
PM7_COSMO_Volue_cubic_ang	129.78
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.2262268809690196
OPENEYE_Name	cyclohepta-1,3,5-triene
SMILES	C1=CC=CCC=C1
Canonical_SMILES	C1=CC=CC=CC1
InChI	1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChI_3D	1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:15nCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;-.2208,-.4486,0;1.2181,-.4599,0;-1.1083,.6867,0;2.1283,.6528,0;-.772,2.0887,0;1.818,2.0566,0;.2149,2.5887,0;.8379,2.5814,0;
Duplicates	ChEBI37519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37519.sdf