CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34039 (10626)

Formula C₉H₁₂

MW 120.19

InChIKey GWHJZXXIDMPWGX-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 -4.51468

PM7_Total_Energy_ev -1267.95706

PM7_Electronic_Energy_ev -6631.21758

PM7_Dipole_Debye 0.54071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev 0.45

PM7_COSMO_Area_square_ang 174.03

PM7_COSMO_Volue_cubic_ang 172.71

PM7_Electron_Affinity_ev -0.45

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 1.9247628014448104

OPENEYE_Name 1,2,4-trimethylbenzene

SMILES c1cc(c(cc1C)C)C

Canonical_SMILES Cc1ccc(c(c1)C)C

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

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

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI34039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	GWHJZXXIDMPWGX-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	-4.51468
PM7_Total_Energy_ev	-1267.95706
PM7_Electronic_Energy_ev	-6631.21758
PM7_Dipole_Debye	0.54071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	0.45
PM7_COSMO_Area_square_ang	174.03
PM7_COSMO_Volue_cubic_ang	172.71
PM7_Electron_Affinity_ev	-0.45
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	1.9247628014448104
OPENEYE_Name	1,2,4-trimethylbenzene
SMILES	c1cc(c(cc1C)C)C
Canonical_SMILES	Cc1ccc(c(c1)C)C
InChI	1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChI_3D	1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI34039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34039.sdf