CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34276 (10825)

Formula C₉H₁₂

MW 120.19

InChIKey HYFLWBNQFMXCPA-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 1

Unbranched_Chain 2

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 3.41

logP 2.5574

PSA 0

MR 41.181

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.48035

PM7_Total_Energy_ev -1267.73474

PM7_Electronic_Energy_ev -6672.3402

PM7_Dipole_Debye 0.91193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 171.8

PM7_COSMO_Volue_cubic_ang 172.92

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.615

PM7_Global_Hardness_ev 4.8075

PM7_Global_Softness_ev 0.2080083203328133

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.201875

PM7_Electrophilicity_ev 2.0295690327613105

OPENEYE_Name 1-ethyl-2-methyl-benzene

SMILES c1ccc(c(c1)C)CC

Canonical_SMILES CCc1ccccc1C

InChI 1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

InChI_3D 1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

AuxInfo 1/0/N:8,7,9,1,2,3,4,5,6/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI34276

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	HYFLWBNQFMXCPA-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	1
Unbranched_Chain	2
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	3.41
logP	2.5574
PSA	0
MR	41.181
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.48035
PM7_Total_Energy_ev	-1267.73474
PM7_Electronic_Energy_ev	-6672.3402
PM7_Dipole_Debye	0.91193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	171.8
PM7_COSMO_Volue_cubic_ang	172.92
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.615
PM7_Global_Hardness_ev	4.8075
PM7_Global_Softness_ev	0.2080083203328133
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.201875
PM7_Electrophilicity_ev	2.0295690327613105
OPENEYE_Name	1-ethyl-2-methyl-benzene
SMILES	c1ccc(c(c1)C)CC
Canonical_SMILES	CCc1ccccc1C
InChI	1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChI_3D	1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
AuxInfo	1/0/N:8,7,9,1,2,3,4,5,6/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI34276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34276.sdf