CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180407 (96260)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey IGVPBCZDHMIOJH-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 3

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 2.63

logP 2.3921

PSA 26.3

MR 47.555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.04897

PM7_Total_Energy_ev -1980.94935

PM7_Electronic_Energy_ev -10459.52367

PM7_Dipole_Debye 1.5686

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 211.87

PM7_COSMO_Volue_cubic_ang 212.75

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 2.417003714403632

OPENEYE_Name phenyl butanoate

SMILES c1ccc(cc1)OC(=O)CCC

Canonical_SMILES CCCC(=O)Oc1ccccc1

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

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

AuxInfo 1/0/N:8,10,1,2,3,9,4,5,6,7,11,12/E:(4,5)(7,8)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;d7;s6s7;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;.866,4.2604,0;3.4641,2.7604,0;1.7321,3.7604,0;2.5981,3.2604,0;.866,5.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,3.1934,0;3.2141,2.3274,0;3.8971,2.5104,0;1.9821,4.1934,0;1.4821,3.3274,0;2.3481,2.8274,0;2.8481,3.6934,0;

Duplicates ChEBI180407

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	IGVPBCZDHMIOJH-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	3
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	2.63
logP	2.3921
PSA	26.3
MR	47.555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.04897
PM7_Total_Energy_ev	-1980.94935
PM7_Electronic_Energy_ev	-10459.52367
PM7_Dipole_Debye	1.5686
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	211.87
PM7_COSMO_Volue_cubic_ang	212.75
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	2.417003714403632
OPENEYE_Name	phenyl butanoate
SMILES	c1ccc(cc1)OC(=O)CCC
Canonical_SMILES	CCCC(=O)Oc1ccccc1
InChI	1/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI_3D	1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
AuxInfo	1/0/N:8,10,1,2,3,9,4,5,6,7,11,12/E:(4,5)(7,8)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;d7;s6s7;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;.866,4.2604,0;3.4641,2.7604,0;1.7321,3.7604,0;2.5981,3.2604,0;.866,5.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,3.1934,0;3.2141,2.3274,0;3.8971,2.5104,0;1.9821,4.1934,0;1.4821,3.3274,0;2.3481,2.8274,0;2.8481,3.6934,0;
Duplicates	ChEBI180407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180407.sdf