CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191650 (105425)

Formula C₁₄H₁₈O₂

MW 218.3

InChIKey JFHCDEYLWGVZMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

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 4.09

logP 3.2891

PSA 26.3

MR 66.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.09794

PM7_Total_Energy_ev -2553.1838

PM7_Electronic_Energy_ev -15400.62621

PM7_Dipole_Debye 1.91414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 283.97

PM7_COSMO_Volue_cubic_ang 293.56

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 3.0350353776231622

OPENEYE_Name isopentyl (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)/C=C/c1ccccc1)C

InChI 1/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,13,14,6,9,15,16/E:(1,2)(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;;s12;s10s11s12;d9;s9s13;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,8.0104,0;-1.7321,9.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,8.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.7321,7.5104,0;-2.7321,8.5104,0;-3.2321,8.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.2321,8.0104,0;

Duplicates ChEBI191650

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.sdf

Formula	C₁₄H₁₈O₂
MW	218.3
InChIKey	JFHCDEYLWGVZMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
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	4.09
logP	3.2891
PSA	26.3
MR	66.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.09794
PM7_Total_Energy_ev	-2553.1838
PM7_Electronic_Energy_ev	-15400.62621
PM7_Dipole_Debye	1.91414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	283.97
PM7_COSMO_Volue_cubic_ang	293.56
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	3.0350353776231622
OPENEYE_Name	isopentyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)/C=C/c1ccccc1)C
InChI	1/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,13,14,6,9,15,16/E:(1,2)(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;;s12;s10s11s12;d9;s9s13;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,8.0104,0;-1.7321,9.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,8.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.7321,7.5104,0;-2.7321,8.5104,0;-3.2321,8.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.2321,8.0104,0;
Duplicates	ChEBI191650
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191650.sdf