CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34037 (10625)

Formula C₉H₁₂

MW 120.19

InChIKey FYGHSUNMUKGBRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

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 3.35

logP 2.6118

PSA 0

MR 41.34

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.94868

PM7_Total_Energy_ev -1267.885

PM7_Electronic_Energy_ev -6692.97016

PM7_Dipole_Debye 1.06161

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev 0.482

PM7_COSMO_Area_square_ang 171.49

PM7_COSMO_Volue_cubic_ang 172.21

PM7_Electron_Affinity_ev -0.482

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 1.946160149750416

OPENEYE_Name 1,2,3-trimethylbenzene

SMILES c1cc(c(c(c1)C)C)C

Canonical_SMILES Cc1c(C)cccc1C

InChI 1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

InChI_3D 1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(5,6)(7,8)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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 ChEBI34037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	FYGHSUNMUKGBRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
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	3.35
logP	2.6118
PSA	0
MR	41.34
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.94868
PM7_Total_Energy_ev	-1267.885
PM7_Electronic_Energy_ev	-6692.97016
PM7_Dipole_Debye	1.06161
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	0.482
PM7_COSMO_Area_square_ang	171.49
PM7_COSMO_Volue_cubic_ang	172.21
PM7_Electron_Affinity_ev	-0.482
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	1.946160149750416
OPENEYE_Name	1,2,3-trimethylbenzene
SMILES	c1cc(c(c(c1)C)C)C
Canonical_SMILES	Cc1c(C)cccc1C
InChI	1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
InChI_3D	1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(5,6)(7,8)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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	ChEBI34037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34037.sdf