CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15669 (5073)

Formula C₉H₇O₂

MW 147.15

InChIKey WBYWAXJHAXSJNI-CVXGROMJNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.7844

PSA 37.3

MR 43.1118

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.21329

PM7_Total_Energy_ev -1791.67141

PM7_Electronic_Energy_ev -8152.83954

PM7_Dipole_Debye 15.04852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.812

PM7_LUMO_Energy_ev 2.707

PM7_COSMO_Area_square_ang 184.84

PM7_COSMO_Volue_cubic_ang 181.32

PM7_Electron_Affinity_ev -2.707

PM7_Ionization_Energy_ev 4.812

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -1.0525

PM7_Electronigativity_ev 1.0525

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 0.14732760340470807

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

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)/p-1/fC9H7O2/q-1

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:m/E:m/rA:18nCCCCCCCCCO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;s1;s2;s3;s4;s5;s7;s8;/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;-1.7321,5.0104,0;0,5.0104,0;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;

Duplicates ChEBI15669;ChEBI23248;ChEBI35700

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.sdf

Formula	C₉H₇O₂
MW	147.15
InChIKey	WBYWAXJHAXSJNI-CVXGROMJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.7844
PSA	37.3
MR	43.1118
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.21329
PM7_Total_Energy_ev	-1791.67141
PM7_Electronic_Energy_ev	-8152.83954
PM7_Dipole_Debye	15.04852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.812
PM7_LUMO_Energy_ev	2.707
PM7_COSMO_Area_square_ang	184.84
PM7_COSMO_Volue_cubic_ang	181.32
PM7_Electron_Affinity_ev	-2.707
PM7_Ionization_Energy_ev	4.812
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-1.0525
PM7_Electronigativity_ev	1.0525
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	0.14732760340470807
OPENEYE_Name	(~{E})-3-phenylprop-2-enoate
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)/p-1/fC9H7O2/q-1
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:m/E:m/rA:18nCCCCCCCCCO-OHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;s1;s2;s3;s4;s5;s7;s8;/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;-1.7321,5.0104,0;0,5.0104,0;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;
Duplicates	ChEBI15669;ChEBI23248;ChEBI35700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15669.sdf