CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31249 (9240)

Formula C₁₀H₈

MW 128.17

InChIKey CUFNKYGDVFVPHO-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 3.68

logP 2.7914

PSA 0

MR 43.064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.89028

PM7_Total_Energy_ev -1333.94961

PM7_Electronic_Energy_ev -6776.44869

PM7_Dipole_Debye 1.40524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 166.59

PM7_COSMO_Volue_cubic_ang 166.68

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 2.9707354401058903

OPENEYE_Name azulene

SMILES c1ccc-2cccc2cc1

Canonical_SMILES c1ccc2c(cc1)ccc2

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,10,9/E:(2,3)(5,6)(7,8)(9,10)/rA:18nCCCCCCCCCCHHHHHHHH/rB:d1;s1;;d3;d4;s2;s4;s5d8;s6d7s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.434,-.9043,0;.4318,.9084,0;3.7428,.0008,0;1.4123,1.1345,0;3.15,-.8066,0;1.4131,-1.1217,0;3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;4.2428,-.0017,0;1.5227,1.6222,0;3.3021,-1.2829,0;1.5263,-1.6087,0;3.315,1.2887,0;

Duplicates ChEBI31249

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.sdf

Formula	C₁₀H₈
MW	128.17
InChIKey	CUFNKYGDVFVPHO-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	3.68
logP	2.7914
PSA	0
MR	43.064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.89028
PM7_Total_Energy_ev	-1333.94961
PM7_Electronic_Energy_ev	-6776.44869
PM7_Dipole_Debye	1.40524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	166.59
PM7_COSMO_Volue_cubic_ang	166.68
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	2.9707354401058903
OPENEYE_Name	azulene
SMILES	c1ccc-2cccc2cc1
Canonical_SMILES	c1ccc2c(cc1)ccc2
InChI	1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
InChI_3D	1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,10,9/E:(2,3)(5,6)(7,8)(9,10)/rA:18nCCCCCCCCCCHHHHHHHH/rB:d1;s1;;d3;d4;s2;s4;s5d8;s6d7s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.434,-.9043,0;.4318,.9084,0;3.7428,.0008,0;1.4123,1.1345,0;3.15,-.8066,0;1.4131,-1.1217,0;3.1582,.8139,0;2.2003,.5077,0;2.1989,-.4923,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;4.2428,-.0017,0;1.5227,1.6222,0;3.3021,-1.2829,0;1.5263,-1.6087,0;3.315,1.2887,0;
Duplicates	ChEBI31249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31249.sdf