CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179906 (95822)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey GTNCESCYZPMXCJ-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 6

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 2.77

logP 2.5724

PSA 26.3

MR 56.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.68621

PM7_Total_Energy_ev -2281.02987

PM7_Electronic_Energy_ev -12974.09043

PM7_Dipole_Debye 1.73068

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 252.26

PM7_COSMO_Volue_cubic_ang 256.93

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.262897605432452

OPENEYE_Name 3-phenylpropyl propanoate

SMILES c1ccc(cc1)CCCOC(=O)CC

Canonical_SMILES CCC(=O)OCCCc1ccccc1

InChI 1/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChI_3D 1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

AuxInfo 1/0/N:8,10,1,2,3,11,4,5,9,12,6,7,13,14/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;s9;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,8.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;0,5.0104,0;1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,8.5104,0;.366,8.5104,0;.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates ChEBI179906

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	GTNCESCYZPMXCJ-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	6
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	2.77
logP	2.5724
PSA	26.3
MR	56.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.68621
PM7_Total_Energy_ev	-2281.02987
PM7_Electronic_Energy_ev	-12974.09043
PM7_Dipole_Debye	1.73068
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	252.26
PM7_COSMO_Volue_cubic_ang	256.93
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.262897605432452
OPENEYE_Name	3-phenylpropyl propanoate
SMILES	c1ccc(cc1)CCCOC(=O)CC
Canonical_SMILES	CCC(=O)OCCCc1ccccc1
InChI	1/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI_3D	1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
AuxInfo	1/0/N:8,10,1,2,3,11,4,5,9,12,6,7,13,14/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;s9;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,8.5104,0;0,3.0104,0;.866,7.5104,0;0,4.0104,0;0,5.0104,0;1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,8.5104,0;.366,8.5104,0;.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	ChEBI179906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179906.sdf