CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22731_t1 (7402)

Formula C₉H₇O₃

MW 163.15

InChIKey GKRWKLQSHRYGHV-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 1

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 1.92

logP 1.6701

PSA 57.53

MR 44.6836

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.48206

PM7_Total_Energy_ev -2087.41943

PM7_Electronic_Energy_ev -9935.73397

PM7_Dipole_Debye 14.08057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.073

PM7_LUMO_Energy_ev 2.546

PM7_COSMO_Area_square_ang 189.21

PM7_COSMO_Volue_cubic_ang 187.94

PM7_Electron_Affinity_ev -2.546

PM7_Ionization_Energy_ev 5.073

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -1.2635

PM7_Electronigativity_ev 1.2635

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 0.20953304239401496

OPENEYE_Name (~{Z})-3-hydroxy-3-phenyl-prop-2-enoate

SMILES c1ccc(cc1)C(=CC(=O)[O-])O

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

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

InChI_3D 1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,11,10,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCOOO-HHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;d8;s7;s8;s1;s2;s3;s4;s5;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,4.5104,0;.866,3.5104,0;0,5.0104,0;-.866,3.5104,0;1.732,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,3.2604,0;-.866,4.0104,0;

Duplicates ChEBI22731_t1;ChEBI28759_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.sdf

Formula	C₉H₇O₃
MW	163.15
InChIKey	GKRWKLQSHRYGHV-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	1
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	1.92
logP	1.6701
PSA	57.53
MR	44.6836
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.48206
PM7_Total_Energy_ev	-2087.41943
PM7_Electronic_Energy_ev	-9935.73397
PM7_Dipole_Debye	14.08057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.073
PM7_LUMO_Energy_ev	2.546
PM7_COSMO_Area_square_ang	189.21
PM7_COSMO_Volue_cubic_ang	187.94
PM7_Electron_Affinity_ev	-2.546
PM7_Ionization_Energy_ev	5.073
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-1.2635
PM7_Electronigativity_ev	1.2635
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	0.20953304239401496
OPENEYE_Name	(~{Z})-3-hydroxy-3-phenyl-prop-2-enoate
SMILES	c1ccc(cc1)C(=CC(=O)[O-])O
Canonical_SMILES	O/C(=CC(=O)O)/c1ccccc1
InChI	1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1
InChI_3D	1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,11,10,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:19nCCCCCCCCCOOO-HHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;d8;s7;s8;s1;s2;s3;s4;s5;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,4.5104,0;.866,3.5104,0;0,5.0104,0;-.866,3.5104,0;1.732,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,3.2604,0;-.866,4.0104,0;
Duplicates	ChEBI22731_t1;ChEBI28759_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22731_t1.sdf