CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47927 (13869)

Formula C₉H₇O₃

MW 163.15

InChIKey KKSDGJDHHZEWEP-NOPMDLMANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.49

PSA 57.53

MR 45.1348

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.53389

PM7_Total_Energy_ev -2087.13664

PM7_Electronic_Energy_ev -9647.60179

PM7_Dipole_Debye 17.30056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.894

PM7_LUMO_Energy_ev 2.494

PM7_COSMO_Area_square_ang 194.65

PM7_COSMO_Volue_cubic_ang 192.25

PM7_Electron_Affinity_ev -2.494

PM7_Ionization_Energy_ev 4.894

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -1.2

PM7_Electronigativity_ev 1.2

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 0.19491066594477532

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

SMILES c1cc(cc(c1)O)C=CC(=O)[O-]

Canonical_SMILES OC(=O)/C=C/c1cccc(c1)O

InChI 1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1

InChI_3D 1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,12,10,11/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;d9;s6;s1;s2;s3;s4;s7;s8;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;

Duplicates ChEBI47927;ChEBI47928

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.sdf

Formula	C₉H₇O₃
MW	163.15
InChIKey	KKSDGJDHHZEWEP-NOPMDLMANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.49
PSA	57.53
MR	45.1348
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.53389
PM7_Total_Energy_ev	-2087.13664
PM7_Electronic_Energy_ev	-9647.60179
PM7_Dipole_Debye	17.30056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.894
PM7_LUMO_Energy_ev	2.494
PM7_COSMO_Area_square_ang	194.65
PM7_COSMO_Volue_cubic_ang	192.25
PM7_Electron_Affinity_ev	-2.494
PM7_Ionization_Energy_ev	4.894
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-1.2
PM7_Electronigativity_ev	1.2
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	0.19491066594477532
OPENEYE_Name	(~{E})-3-(3-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(cc(c1)O)C=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/c1cccc(c1)O
InChI	1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1
InChI_3D	1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,12,10,11/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;d9;s6;s1;s2;s3;s4;s7;s8;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;
Duplicates	ChEBI47927;ChEBI47928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47927.sdf