CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33057 (10474)

Formula C₁₂H₈

MW 152.2

InChIKey WEMQMWWWCBYPOV-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 115.03056

PM7_Total_Energy_ev -1578.72984

PM7_Electronic_Energy_ev -8652.82441

PM7_Dipole_Debye 0.00026

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 186.13

PM7_COSMO_Volue_cubic_ang 190.6

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 4.053052532365912

OPENEYE_Name s-indacene

SMILES C1=Cc2cc3=CC=Cc3cc2=C1

Canonical_SMILES C1=Cc2c(=C1)cc1c(=CC=C1)c2

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

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

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9,11,12,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s8s9;d6s7s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.8306,-.0007,0;.5942,.8178,0;4.2421,-.8105,0;.5941,-.8175,0;4.2423,.8089,0;2.4229,1.0075,0;2.4229,-1.0029,0;1.5554,.5054,0;3.2903,-.5011,0;1.5554,-.5054,0;3.2903,.4998,0;-.5,0,0;5.3306,-.0007,0;.4397,1.2933,0;4.3965,-1.286,0;.4396,-1.293,0;4.3968,1.2844,0;2.4241,1.5075,0;2.4238,-1.5029,0;

Duplicates ChEBI33057

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.sdf

Formula	C₁₂H₈
MW	152.2
InChIKey	WEMQMWWWCBYPOV-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	115.03056
PM7_Total_Energy_ev	-1578.72984
PM7_Electronic_Energy_ev	-8652.82441
PM7_Dipole_Debye	0.00026
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	186.13
PM7_COSMO_Volue_cubic_ang	190.6
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	4.053052532365912
OPENEYE_Name	s-indacene
SMILES	C1=Cc2cc3=CC=Cc3cc2=C1
Canonical_SMILES	C1=Cc2c(=C1)cc1c(=CC=C1)c2
InChI	1/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H
InChI_3D	1S/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9,11,12,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s8s9;d6s7s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.8306,-.0007,0;.5942,.8178,0;4.2421,-.8105,0;.5941,-.8175,0;4.2423,.8089,0;2.4229,1.0075,0;2.4229,-1.0029,0;1.5554,.5054,0;3.2903,-.5011,0;1.5554,-.5054,0;3.2903,.4998,0;-.5,0,0;5.3306,-.0007,0;.4397,1.2933,0;4.3965,-1.286,0;.4396,-1.293,0;4.3968,1.2844,0;2.4241,1.5075,0;2.4238,-1.5029,0;
Duplicates	ChEBI33057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33057.sdf