CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28488 (8246)

Formula C₈H₁₀

MW 106.17

InChIKey IVSZLXZYQVIEFR-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 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

logP 2.3034

PSA 0

MR 36.374

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.84622

PM7_Total_Energy_ev -1117.86287

PM7_Electronic_Energy_ev -5385.26094

PM7_Dipole_Debye 0.57025

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev 0.394

PM7_COSMO_Area_square_ang 157.43

PM7_COSMO_Volue_cubic_ang 151

PM7_Electron_Affinity_ev -0.394

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 9.65

PM7_Global_Hardness_ev 4.825

PM7_Global_Softness_ev 0.20725388601036268

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.20625

PM7_Electrophilicity_ev 2.0345866321243524

OPENEYE_Name m-xylene

SMILES c1cc(cc(c1)C)C

Canonical_SMILES Cc1cccc(c1)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(4,5)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI28488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	IVSZLXZYQVIEFR-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	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
logP	2.3034
PSA	0
MR	36.374
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.84622
PM7_Total_Energy_ev	-1117.86287
PM7_Electronic_Energy_ev	-5385.26094
PM7_Dipole_Debye	0.57025
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	0.394
PM7_COSMO_Area_square_ang	157.43
PM7_COSMO_Volue_cubic_ang	151
PM7_Electron_Affinity_ev	-0.394
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	9.65
PM7_Global_Hardness_ev	4.825
PM7_Global_Softness_ev	0.20725388601036268
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.20625
PM7_Electrophilicity_ev	2.0345866321243524
OPENEYE_Name	m-xylene
SMILES	c1cc(cc(c1)C)C
Canonical_SMILES	Cc1cccc(c1)C
InChI	1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI_3D	1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(4,5)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI28488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28488.sdf