CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4895 (2037)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey KBEBGUQPQBELIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 2.85

logP 2.2629

PSA 26.3

MR 52.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.7924

PM7_Total_Energy_ev -2103.29267

PM7_Electronic_Energy_ev -11085.45994

PM7_Dipole_Debye 1.94789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 227.96

PM7_COSMO_Volue_cubic_ang 223.8

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.0499852974186306

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

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

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

InChI 1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3

InChI_3D 1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;d9;s9s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/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;-1.7321,7.0104,0;-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;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.7321,7.5104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI4895

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	KBEBGUQPQBELIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	2.85
logP	2.2629
PSA	26.3
MR	52.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.7924
PM7_Total_Energy_ev	-2103.29267
PM7_Electronic_Energy_ev	-11085.45994
PM7_Dipole_Debye	1.94789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	227.96
PM7_COSMO_Volue_cubic_ang	223.8
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.0499852974186306
OPENEYE_Name	ethyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC
Canonical_SMILES	CCOC(=O)/C=C/c1ccccc1
InChI	1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChI_3D	1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;d9;s9s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/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;-1.7321,7.0104,0;-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;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.7321,7.5104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI4895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4895.sdf