CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8501 (3836)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey OLLPXZHNCXACMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

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 3.34

logP 2.653

PSA 26.3

MR 57.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.79884

PM7_Total_Energy_ev -2253.25508

PM7_Electronic_Energy_ev -12430.06958

PM7_Dipole_Debye 1.86793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 247.79

PM7_COSMO_Volue_cubic_ang 245.89

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.045306509539843

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

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

Canonical_SMILES CCCOC(=O)/C=C/c1ccccc1

InChI 1/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3

InChI_3D 1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;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;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;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;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.7321,8.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI8501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	OLLPXZHNCXACMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
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	3.34
logP	2.653
PSA	26.3
MR	57.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.79884
PM7_Total_Energy_ev	-2253.25508
PM7_Electronic_Energy_ev	-12430.06958
PM7_Dipole_Debye	1.86793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	247.79
PM7_COSMO_Volue_cubic_ang	245.89
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.045306509539843
OPENEYE_Name	propyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCCC
Canonical_SMILES	CCCOC(=O)/C=C/c1ccccc1
InChI	1/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChI_3D	1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;d9;s9s12;s1;s2;s3;s4;s5;s7;s8;s10;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;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;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;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.7321,8.5104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI8501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8501.sdf