CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34833 (11280)

Formula C₉H₁₂

MW 120.19

InChIKey AUHZEENZYGFFBQ-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 -5.79139

PM7_Total_Energy_ev -1268.01379

PM7_Electronic_Energy_ev -6591.45982

PM7_Dipole_Debye 0.05776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 176.03

PM7_COSMO_Volue_cubic_ang 172.65

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 1.9388258808984133

OPENEYE_Name mesitylene

SMILES c1c(cc(cc1C)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C

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

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

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI34833

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	AUHZEENZYGFFBQ-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	-5.79139
PM7_Total_Energy_ev	-1268.01379
PM7_Electronic_Energy_ev	-6591.45982
PM7_Dipole_Debye	0.05776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	176.03
PM7_COSMO_Volue_cubic_ang	172.65
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	1.9388258808984133
OPENEYE_Name	mesitylene
SMILES	c1c(cc(cc1C)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C
InChI	1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChI_3D	1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI34833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34833.sdf