CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179914_s0 (95830)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey GGKADXREVJTZMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 3.22

logP 3.0909

PSA 26.3

MR 56.728

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.36801

PM7_Total_Energy_ev -2281.07518

PM7_Electronic_Energy_ev -13520.66088

PM7_Dipole_Debye 1.88625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 248.05

PM7_COSMO_Volue_cubic_ang 254.97

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.748

PM7_Global_Hardness_ev 4.874

PM7_Global_Softness_ev 0.2051702913418137

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.2185

PM7_Electrophilicity_ev 2.396172445629873

OPENEYE_Name [(1~{R})-1-phenylethyl] butanoate

SMILES c1ccc(cc1)C(C)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@H](c1ccccc1)C

InChI 1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3

InChI_3D 1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:8,9,11,1,2,3,10,4,5,12,6,7,13,14/E:(5,6)(8,9)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s6s9;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8764,0;-4.5,3.8764,0;0,4.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,4.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,4.3764,0;-4.5,3.3764,0;-5,3.8764,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.5,4.3764,0;-2.5,3.3764,0;-3.5,3.3764,0;-3.5,4.3764,0;.5,3.0104,0;

Duplicates ChEBI179914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	GGKADXREVJTZMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	3.22
logP	3.0909
PSA	26.3
MR	56.728
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.36801
PM7_Total_Energy_ev	-2281.07518
PM7_Electronic_Energy_ev	-13520.66088
PM7_Dipole_Debye	1.88625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	248.05
PM7_COSMO_Volue_cubic_ang	254.97
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.748
PM7_Global_Hardness_ev	4.874
PM7_Global_Softness_ev	0.2051702913418137
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.2185
PM7_Electrophilicity_ev	2.396172445629873
OPENEYE_Name	[(1~{R})-1-phenylethyl] butanoate
SMILES	c1ccc(cc1)C(C)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@H](c1ccccc1)C
InChI	1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChI_3D	1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:8,9,11,1,2,3,10,4,5,12,6,7,13,14/E:(5,6)(8,9)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s6s9;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8764,0;-4.5,3.8764,0;0,4.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,4.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,4.3764,0;-4.5,3.3764,0;-5,3.8764,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.5,4.3764,0;-2.5,3.3764,0;-3.5,3.3764,0;-3.5,4.3764,0;.5,3.0104,0;
Duplicates	ChEBI179914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179914_s0.sdf