CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33080 (10486)

Formula C₁₈H₁₂

MW 228.29

InChIKey SLGBZMMZGDRARJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 33

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 1

XLogP3 0

XLogP 6.12

logP 5.1462

PSA 0

MR 78.96

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.86361

PM7_Total_Energy_ev -2372.16715

PM7_Electronic_Energy_ev -16265.37081

PM7_Dipole_Debye 0.00107

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 251.36

PM7_COSMO_Volue_cubic_ang 275.83

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.809002151677685

OPENEYE_Name triphenylene

SMILES c1ccc2c(c1)c3ccccc3c4c2cccc4

Canonical_SMILES c1ccc2c(c1)c1ccccc1c1c2cccc1

InChI 1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

InChI_3D 1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,11,10,12,13,15,14,17,16,18/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11s15;d12s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.002,-1.0149,0;3.4771,2.0051,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3602,-2.5166,0;.8762,.5038,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3555,.4981,0;2.6142,-2.5184,0;4.3579,-1.5132,0;1.749,-.0019,0;2.615,.4982,0;1.7461,-1.013,0;3.4864,-.005,0;2.6161,-1.5133,0;3.4901,-1.0124,0;-.433,.25,0;-.4304,-1.2659,0;3.4745,2.5051,0;4.7867,1.7555,0;3.4853,-3.5237,0;4.7937,-2.7657,0;.877,1.0038,0;2.1776,1.7472,0;.8764,-2.0161,0;4.7888,.2486,0;2.1807,-2.7676,0;4.7906,-1.2627,0;

Duplicates ChEBI33080

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.sdf

Formula	C₁₈H₁₂
MW	228.29
InChIKey	SLGBZMMZGDRARJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	33
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	1
XLogP3	0
XLogP	6.12
logP	5.1462
PSA	0
MR	78.96
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.86361
PM7_Total_Energy_ev	-2372.16715
PM7_Electronic_Energy_ev	-16265.37081
PM7_Dipole_Debye	0.00107
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	251.36
PM7_COSMO_Volue_cubic_ang	275.83
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.809002151677685
OPENEYE_Name	triphenylene
SMILES	c1ccc2c(c1)c3ccccc3c4c2cccc4
Canonical_SMILES	c1ccc2c(c1)c1ccccc1c1c2cccc1
InChI	1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
InChI_3D	1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,11,10,12,13,15,14,17,16,18/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11s15;d12s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.002,-1.0149,0;3.4771,2.0051,0;4.3544,1.5042,0;3.4854,-3.0237,0;4.3602,-2.5166,0;.8762,.5038,0;2.6117,1.4991,0;.8756,-1.5161,0;4.3555,.4981,0;2.6142,-2.5184,0;4.3579,-1.5132,0;1.749,-.0019,0;2.615,.4982,0;1.7461,-1.013,0;3.4864,-.005,0;2.6161,-1.5133,0;3.4901,-1.0124,0;-.433,.25,0;-.4304,-1.2659,0;3.4745,2.5051,0;4.7867,1.7555,0;3.4853,-3.5237,0;4.7937,-2.7657,0;.877,1.0038,0;2.1776,1.7472,0;.8764,-2.0161,0;4.7888,.2486,0;2.1807,-2.7676,0;4.7906,-1.2627,0;
Duplicates	ChEBI33080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33080.sdf