CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46951 (13738)

Formula C₉H₉O₄

MW 181.17

InChIKey QZDSXQJWBGMRLU-VAMNWNGDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.115

PSA 77.76

MR 46.8398

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.04283

PM7_Total_Energy_ev -2409.96866

PM7_Electronic_Energy_ev -12103.47326

PM7_Dipole_Debye 19.53712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.453

PM7_LUMO_Energy_ev 2.471

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 208.46

PM7_Electron_Affinity_ev -2.471

PM7_Ionization_Energy_ev 4.453

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -0.991

PM7_Electronigativity_ev 0.991

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 0.14183723281340266

OPENEYE_Name 3-(2,3-dihydroxyphenyl)propanoate

SMILES c1cc(c(c(c1)O)O)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCc1cccc(c1O)O

InChI 1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1/fC9H9O4/q-1

InChI_3D 1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,8,9,4,5,7,6,12,10,11,13/E:(11,12)/F:m/E:m/rA:22nCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;s7;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI46951

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.sdf

Formula	C₉H₉O₄
MW	181.17
InChIKey	QZDSXQJWBGMRLU-VAMNWNGDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.115
PSA	77.76
MR	46.8398
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.04283
PM7_Total_Energy_ev	-2409.96866
PM7_Electronic_Energy_ev	-12103.47326
PM7_Dipole_Debye	19.53712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.453
PM7_LUMO_Energy_ev	2.471
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	208.46
PM7_Electron_Affinity_ev	-2.471
PM7_Ionization_Energy_ev	4.453
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-0.991
PM7_Electronigativity_ev	0.991
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	0.14183723281340266
OPENEYE_Name	3-(2,3-dihydroxyphenyl)propanoate
SMILES	c1cc(c(c(c1)O)O)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCc1cccc(c1O)O
InChI	1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1/fC9H9O4/q-1
InChI_3D	1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,9,4,5,7,6,12,10,11,13/E:(11,12)/F:m/E:m/rA:22nCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;s7;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI46951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46951.sdf