CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39001 (12587)

Formula C₁₂H₁₈

MW 162.27

InChIKey YUWFEBAXEOLKSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

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 4.41

logP 3.537

PSA 0

MR 56.238

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.34494

PM7_Total_Energy_ev -1717.90645

PM7_Electronic_Energy_ev -11032.70409

PM7_Dipole_Debye 0.00105

PM7_Point_Group D3d

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 217.66

PM7_COSMO_Volue_cubic_ang 233.68

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -3.952

PM7_Electronigativity_ev 3.952

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 1.6833696917439103

OPENEYE_Name 1,2,3,4,5,6-hexamethylbenzene

SMILES c1(c(c(c(c(c1C)C)C)C)C)C

Canonical_SMILES Cc1c(C)c(C)c(c(c1C)C)C

InChI 1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3

InChI_3D 1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI39001

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.sdf

Formula	C₁₂H₁₈
MW	162.27
InChIKey	YUWFEBAXEOLKSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
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	4.41
logP	3.537
PSA	0
MR	56.238
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.34494
PM7_Total_Energy_ev	-1717.90645
PM7_Electronic_Energy_ev	-11032.70409
PM7_Dipole_Debye	0.00105
PM7_Point_Group	D3d
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	217.66
PM7_COSMO_Volue_cubic_ang	233.68
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-3.952
PM7_Electronigativity_ev	3.952
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	1.6833696917439103
OPENEYE_Name	1,2,3,4,5,6-hexamethylbenzene
SMILES	c1(c(c(c(c(c1C)C)C)C)C)C
Canonical_SMILES	Cc1c(C)c(C)c(c(c1C)C)C
InChI	1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
InChI_3D	1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI39001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39001.sdf