CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180401 (96255)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey VHOMAPWVLKRQAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

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 2.19

logP 2.1398

PSA 26.3

MR 47.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.23414

PM7_Total_Energy_ev -1981.00208

PM7_Electronic_Energy_ev -10382.22888

PM7_Dipole_Debye 1.97658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 212.97

PM7_COSMO_Volue_cubic_ang 212.58

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 9.721

PM7_Global_Hardness_ev 4.8605

PM7_Global_Softness_ev 0.20574015019030964

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.215125

PM7_Electrophilicity_ev 2.53332026026129

OPENEYE_Name benzyl propanoate

SMILES c1ccc(cc1)COC(=O)CC

Canonical_SMILES CCC(=O)OCc1ccccc1

InChI 1/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI_3D 1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

AuxInfo 1/0/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;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;1.366,6.5104,0;.366,6.5104,0;.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,5.5104,0;.366,5.5104,0;

Duplicates ChEBI180401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	VHOMAPWVLKRQAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
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	2.19
logP	2.1398
PSA	26.3
MR	47.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.23414
PM7_Total_Energy_ev	-1981.00208
PM7_Electronic_Energy_ev	-10382.22888
PM7_Dipole_Debye	1.97658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	212.97
PM7_COSMO_Volue_cubic_ang	212.58
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	9.721
PM7_Global_Hardness_ev	4.8605
PM7_Global_Softness_ev	0.20574015019030964
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.215125
PM7_Electrophilicity_ev	2.53332026026129
OPENEYE_Name	benzyl propanoate
SMILES	c1ccc(cc1)COC(=O)CC
Canonical_SMILES	CCC(=O)OCc1ccccc1
InChI	1/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI_3D	1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
AuxInfo	1/0/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;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;1.366,6.5104,0;.366,6.5104,0;.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,5.5104,0;.366,5.5104,0;
Duplicates	ChEBI180401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180401.sdf