CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16101 (5396)

Formula C₈H₁₀

MW 106.17

InChIKey YNQLUTRBYVCPMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

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 3.06

logP 2.249

PSA 0

MR 36.215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.87492

PM7_Total_Energy_ev -1117.64461

PM7_Electronic_Energy_ev -5384.60612

PM7_Dipole_Debye 0.5683

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 157.13

PM7_COSMO_Volue_cubic_ang 152.08

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.133976775117659

OPENEYE_Name ethylbenzene

SMILES c1ccc(cc1)CC

Canonical_SMILES CCc1ccccc1

InChI 1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI_3D 1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6/E:(4,5)(6,7)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI16101

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	YNQLUTRBYVCPMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
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	3.06
logP	2.249
PSA	0
MR	36.215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.87492
PM7_Total_Energy_ev	-1117.64461
PM7_Electronic_Energy_ev	-5384.60612
PM7_Dipole_Debye	0.5683
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	157.13
PM7_COSMO_Volue_cubic_ang	152.08
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.133976775117659
OPENEYE_Name	ethylbenzene
SMILES	c1ccc(cc1)CC
Canonical_SMILES	CCc1ccccc1
InChI	1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI_3D	1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6/E:(4,5)(6,7)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI16101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16101.sdf