CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28063 (8002)

Formula C₈H₁₀

MW 106.17

InChIKey CTQNGGLPUBDAKN-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 4.84872

PM7_Total_Energy_ev -1117.81666

PM7_Electronic_Energy_ev -5437.20367

PM7_Dipole_Debye 0.95086

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev 0.385

PM7_COSMO_Area_square_ang 155.17

PM7_COSMO_Volue_cubic_ang 151.39

PM7_Electron_Affinity_ev -0.385

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 2.0329240374609783

OPENEYE_Name o-xylene

SMILES c1ccc(c(c1)C)C

Canonical_SMILES Cc1ccccc1C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI28063

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	CTQNGGLPUBDAKN-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	4.84872
PM7_Total_Energy_ev	-1117.81666
PM7_Electronic_Energy_ev	-5437.20367
PM7_Dipole_Debye	0.95086
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	0.385
PM7_COSMO_Area_square_ang	155.17
PM7_COSMO_Volue_cubic_ang	151.39
PM7_Electron_Affinity_ev	-0.385
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	2.0329240374609783
OPENEYE_Name	o-xylene
SMILES	c1ccc(c(c1)C)C
Canonical_SMILES	Cc1ccccc1C
InChI	1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
InChI_3D	1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI28063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28063.sdf