CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3057 (996)

Formula C₈H₈O₂

MW 136.15

InChIKey UYWQUFXKFGHYNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.9955

PSA 26.3

MR 37.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.24775

PM7_Total_Energy_ev -1680.78122

PM7_Electronic_Energy_ev -7688.06475

PM7_Dipole_Debye 2.06366

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 174.52

PM7_COSMO_Volue_cubic_ang 169.71

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.6075404933196302

OPENEYE_Name benzyl formate

SMILES c1ccc(cc1)COC=O

Canonical_SMILES O=COCc1ccccc1

InChI 1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChI_3D 1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7s8;s1;s2;s3;s4;s5;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI3057

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	UYWQUFXKFGHYNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.9955
PSA	26.3
MR	37.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.24775
PM7_Total_Energy_ev	-1680.78122
PM7_Electronic_Energy_ev	-7688.06475
PM7_Dipole_Debye	2.06366
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	174.52
PM7_COSMO_Volue_cubic_ang	169.71
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.6075404933196302
OPENEYE_Name	benzyl formate
SMILES	c1ccc(cc1)COC=O
Canonical_SMILES	O=COCc1ccccc1
InChI	1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI_3D	1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s7s8;s1;s2;s3;s4;s5;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI3057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3057.sdf