CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11558 (9288)

Formula C₇H₈

MW 92.14

InChIKey YXFVVABEGXRONW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

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 2.65

logP 1.995

PSA 0

MR 31.408

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.4364

PM7_Total_Energy_ev -967.71192

PM7_Electronic_Energy_ev -4271.71524

PM7_Dipole_Debye 0.5739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 138.45

PM7_COSMO_Volue_cubic_ang 129.29

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 2.145427805153475

OPENEYE_Name toluene

SMILES c1ccc(cc1)C

Canonical_SMILES Cc1ccccc1

InChI 1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChI_3D 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6/E:(3,4)(5,6)/rA:15nCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB11558

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.sdf

Formula	C₇H₈
MW	92.14
InChIKey	YXFVVABEGXRONW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
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	2.65
logP	1.995
PSA	0
MR	31.408
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.4364
PM7_Total_Energy_ev	-967.71192
PM7_Electronic_Energy_ev	-4271.71524
PM7_Dipole_Debye	0.5739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	138.45
PM7_COSMO_Volue_cubic_ang	129.29
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	2.145427805153475
OPENEYE_Name	toluene
SMILES	c1ccc(cc1)C
Canonical_SMILES	Cc1ccccc1
InChI	1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChI_3D	1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6/E:(3,4)(5,6)/rA:15nCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB11558
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11558.sdf