CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16482 (5674)

Formula C₁₀H₈

MW 128.17

InChIKey UFWIBTONFRDIAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

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 3.57

logP 2.8398

PSA 0

MR 43.948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.11892

PM7_Total_Energy_ev -1335.71972

PM7_Electronic_Energy_ev -6804.70789

PM7_Dipole_Debye 0.00005

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 165.49

PM7_COSMO_Volue_cubic_ang 165.02

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.8050699974956173

OPENEYE_Name naphthalene

SMILES c1ccc2ccccc2c1

Canonical_SMILES c1ccc2c(c1)cccc2

InChI 1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI_3D 1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:18nCCCCCCCCCCHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5s7;d6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;

Duplicates ChEBI16482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.sdf

Formula	C₁₀H₈
MW	128.17
InChIKey	UFWIBTONFRDIAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
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	3.57
logP	2.8398
PSA	0
MR	43.948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.11892
PM7_Total_Energy_ev	-1335.71972
PM7_Electronic_Energy_ev	-6804.70789
PM7_Dipole_Debye	0.00005
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	165.49
PM7_COSMO_Volue_cubic_ang	165.02
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.8050699974956173
OPENEYE_Name	naphthalene
SMILES	c1ccc2ccccc2c1
Canonical_SMILES	c1ccc2c(c1)cccc2
InChI	1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
InChI_3D	1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:18nCCCCCCCCCCHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5s7;d6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;
Duplicates	ChEBI16482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16482.sdf