CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27417 (7587)

Formula C₈H₁₀

MW 106.17

InChIKey URLKBWYHVLBVBO-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 4.13291

PM7_Total_Energy_ev -1117.85181

PM7_Electronic_Energy_ev -5372.94733

PM7_Dipole_Debye 0.00087

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 157.29

PM7_COSMO_Volue_cubic_ang 151.21

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.0248134375660256

OPENEYE_Name p-xylene

SMILES c1cc(ccc1C)C

Canonical_SMILES Cc1ccc(cc1)C

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

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

AuxInfo 1/0/N:7,8,1,3,2,4,5,6/E:(1,2)(3,4,5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI27417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.sdf

Formula	C₈H₁₀
MW	106.17
InChIKey	URLKBWYHVLBVBO-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	4.13291
PM7_Total_Energy_ev	-1117.85181
PM7_Electronic_Energy_ev	-5372.94733
PM7_Dipole_Debye	0.00087
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	157.29
PM7_COSMO_Volue_cubic_ang	151.21
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.0248134375660256
OPENEYE_Name	p-xylene
SMILES	c1cc(ccc1C)C
Canonical_SMILES	Cc1ccc(cc1)C
InChI	1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
InChI_3D	1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,3,2,4,5,6/E:(1,2)(3,4,5,6)(7,8)/rA:18nCCCCCCCCHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI27417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27417.sdf