CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180517 (96333)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey ZOQCEVXVQCPESC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.9685

PSA 46.53

MR 54.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.29406

PM7_Total_Energy_ev -2398.72309

PM7_Electronic_Energy_ev -12657.53668

PM7_Dipole_Debye 1.32969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 237.12

PM7_COSMO_Volue_cubic_ang 234.04

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.9368234196407745

OPENEYE_Name ethyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC)O

Canonical_SMILES CCOC(=O)/C=C/c1ccc(cc1)O

InChI 1/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3

InChI_3D 1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+

AuxInfo 1/0/N:10,11,1,2,7,3,4,8,5,6,9,13,12,14/E:(3,4)(6,7)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;d9;s6;s9s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;

Duplicates ChEBI180517

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	ZOQCEVXVQCPESC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.9685
PSA	46.53
MR	54.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.29406
PM7_Total_Energy_ev	-2398.72309
PM7_Electronic_Energy_ev	-12657.53668
PM7_Dipole_Debye	1.32969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	237.12
PM7_COSMO_Volue_cubic_ang	234.04
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.9368234196407745
OPENEYE_Name	ethyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC)O
Canonical_SMILES	CCOC(=O)/C=C/c1ccc(cc1)O
InChI	1/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3
InChI_3D	1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
AuxInfo	1/0/N:10,11,1,2,7,3,4,8,5,6,9,13,12,14/E:(3,4)(6,7)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;d9;s6;s9s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-5,0;1.2321,-5,0;1.7321,-5.5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;
Duplicates	ChEBI180517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180517.sdf