CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27386 (7568)

Formula C₉H₈O₂

MW 148.16

InChIKey WBYWAXJHAXSJNI-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.7844

PSA 37.3

MR 43.1118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.67206

PM7_Total_Energy_ev -1803.67218

PM7_Electronic_Energy_ev -8404.51385

PM7_Dipole_Debye 2.35885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 187

PM7_COSMO_Volue_cubic_ang 182.52

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 3.2493553758593485

OPENEYE_Name (~{E})-3-phenylprop-2-enoic acid

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

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

InChI 1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/f/h10H

InChI_3D 1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,7,8,6,9,11,10/E:(2,3)(4,5)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s9;s1;s2;s3;s4;s5;s7;s8;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;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;-1.7321,5.5104,0;

Duplicates ChEBI27386;ChEBI35697;ChEBI35699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	WBYWAXJHAXSJNI-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.7844
PSA	37.3
MR	43.1118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.67206
PM7_Total_Energy_ev	-1803.67218
PM7_Electronic_Energy_ev	-8404.51385
PM7_Dipole_Debye	2.35885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	187
PM7_COSMO_Volue_cubic_ang	182.52
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	3.2493553758593485
OPENEYE_Name	(~{E})-3-phenylprop-2-enoic acid
SMILES	c1ccc(cc1)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccccc1
InChI	1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/f/h10H
InChI_3D	1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,7,8,6,9,11,10/E:(2,3)(4,5)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s9;s1;s2;s3;s4;s5;s7;s8;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;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;-1.7321,5.5104,0;
Duplicates	ChEBI27386;ChEBI35697;ChEBI35699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27386.sdf