CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33062 (10478)

Formula C₁₂H₈

MW 152.2

InChIKey KNNXFYIMEYKHBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 22

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 4.4

logP 1.3012

PSA 0

MR 52.69

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.53865

PM7_Total_Energy_ev -1578.65571

PM7_Electronic_Energy_ev -8713.60363

PM7_Dipole_Debye 0.09211

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -1.949

PM7_COSMO_Area_square_ang 185.29

PM7_COSMO_Volue_cubic_ang 190.74

PM7_Electron_Affinity_ev 1.949

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 6.679

PM7_Global_Hardness_ev 3.3395

PM7_Global_Softness_ev 0.29944602485402005

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -0.834875

PM7_Electrophilicity_ev 4.187487984728253

OPENEYE_Name as-indacene

SMILES C1=Cc2c(=C1)ccc3=CC=Cc32

Canonical_SMILES C1=Cc2c(=C1)ccc1=CC=Cc21

InChI 1/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H

InChI_3D 1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s5d7;s6d8;s3s9;s4s10d11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.1854,-.0047,0;.9156,-.4022,0;3.2641,-.4148,0;1.584,2.0818,0;2.5923,2.0818,0;.0999,.9951,0;4.0799,.9981,0;1.077,1.2078,0;3.0937,1.2078,0;1.5812,.3442,0;2.5895,.3345,0;-.4318,-.2521,0;4.6184,-.2547,0;1.0219,-.8908,0;3.1601,-.9039,0;1.3344,2.5151,0;2.8429,2.5145,0;-.2733,1.3279,0;4.4515,1.3327,0;

Duplicates ChEBI33062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.sdf

Formula	C₁₂H₈
MW	152.2
InChIKey	KNNXFYIMEYKHBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	22
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	4.4
logP	1.3012
PSA	0
MR	52.69
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.53865
PM7_Total_Energy_ev	-1578.65571
PM7_Electronic_Energy_ev	-8713.60363
PM7_Dipole_Debye	0.09211
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-1.949
PM7_COSMO_Area_square_ang	185.29
PM7_COSMO_Volue_cubic_ang	190.74
PM7_Electron_Affinity_ev	1.949
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	6.679
PM7_Global_Hardness_ev	3.3395
PM7_Global_Softness_ev	0.29944602485402005
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-0.834875
PM7_Electrophilicity_ev	4.187487984728253
OPENEYE_Name	as-indacene
SMILES	C1=Cc2c(=C1)ccc3=CC=Cc32
Canonical_SMILES	C1=Cc2c(=C1)ccc1=CC=Cc21
InChI	1/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H
InChI_3D	1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s5d7;s6d8;s3s9;s4s10d11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.1854,-.0047,0;.9156,-.4022,0;3.2641,-.4148,0;1.584,2.0818,0;2.5923,2.0818,0;.0999,.9951,0;4.0799,.9981,0;1.077,1.2078,0;3.0937,1.2078,0;1.5812,.3442,0;2.5895,.3345,0;-.4318,-.2521,0;4.6184,-.2547,0;1.0219,-.8908,0;3.1601,-.9039,0;1.3344,2.5151,0;2.8429,2.5145,0;-.2733,1.3279,0;4.4515,1.3327,0;
Duplicates	ChEBI33062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33062.sdf