CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17756 (6605)

Formula C₈H₇O₃

MW 151.14

InChIKey IWYDHOAUDWTVEP-QOILLHESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.8046

PSA 57.53

MR 39.1486

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.4014

PM7_Total_Energy_ev -1964.84765

PM7_Electronic_Energy_ev -9191.66012

PM7_Dipole_Debye 9.31497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.029

PM7_LUMO_Energy_ev 3.367

PM7_COSMO_Area_square_ang 174.9

PM7_COSMO_Volue_cubic_ang 176.1

PM7_Electron_Affinity_ev -3.367

PM7_Ionization_Energy_ev 5.029

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -0.831

PM7_Electronigativity_ev 0.831

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 0.08224880895664602

OPENEYE_Name (2~{S})-2-hydroxy-2-phenyl-acetate

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

Canonical_SMILES O[C@@H](c1ccccc1)C(=O)O

InChI 1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/fC8H7O3/q-1

InChI_3D 1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,9,10/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:18cCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s8;s1;s2;s3;s4;s5;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI17756;ChEBI25147_s0;ChEBI32382

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	IWYDHOAUDWTVEP-QOILLHESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.8046
PSA	57.53
MR	39.1486
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.4014
PM7_Total_Energy_ev	-1964.84765
PM7_Electronic_Energy_ev	-9191.66012
PM7_Dipole_Debye	9.31497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.029
PM7_LUMO_Energy_ev	3.367
PM7_COSMO_Area_square_ang	174.9
PM7_COSMO_Volue_cubic_ang	176.1
PM7_Electron_Affinity_ev	-3.367
PM7_Ionization_Energy_ev	5.029
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-0.831
PM7_Electronigativity_ev	0.831
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	0.08224880895664602
OPENEYE_Name	(2~{S})-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)[O-])O
Canonical_SMILES	O[C@@H](c1ccccc1)C(=O)O
InChI	1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/fC8H7O3/q-1
InChI_3D	1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,9,10/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:18cCCCCCCCCO-OOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d7;s8;s1;s2;s3;s4;s5;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI17756;ChEBI25147_s0;ChEBI32382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17756.sdf