CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195239 (108402)

Formula C₉H₈NO₄

MW 194.17

InChIKey TXXGQRAXXNILFB-RFZDLOQKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.8784

PSA 86.63

MR 49.3565

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.90528

PM7_Total_Energy_ev -2583.58853

PM7_Electronic_Energy_ev -13562.67127

PM7_Dipole_Debye 9.66599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.621

PM7_LUMO_Energy_ev 2.78

PM7_COSMO_Area_square_ang 207.51

PM7_COSMO_Volue_cubic_ang 211.53

PM7_Electron_Affinity_ev -2.78

PM7_Ionization_Energy_ev 5.621

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -1.4205

PM7_Electronigativity_ev 1.4205

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 0.24018810260683252

OPENEYE_Name 3-(2-hydroxyanilino)-3-oxo-propanoate

SMILES c1ccc(c(c1)NC(=O)CC(=O)[O-])O

Canonical_SMILES O=C(Nc1ccccc1O)CC(=O)O

InChI 1/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)/p-1/fC9H8NO4/h10H/q-1

InChI_3D 1S/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,14,12,11,13/E:(13,14)/F:m/E:m/rA:22nCCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5s7;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.735,2.0001,0;3.4759,4.995,0;.8734,3.5027,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI195239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.sdf

Formula	C₉H₈NO₄
MW	194.17
InChIKey	TXXGQRAXXNILFB-RFZDLOQKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.8784
PSA	86.63
MR	49.3565
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.90528
PM7_Total_Energy_ev	-2583.58853
PM7_Electronic_Energy_ev	-13562.67127
PM7_Dipole_Debye	9.66599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.621
PM7_LUMO_Energy_ev	2.78
PM7_COSMO_Area_square_ang	207.51
PM7_COSMO_Volue_cubic_ang	211.53
PM7_Electron_Affinity_ev	-2.78
PM7_Ionization_Energy_ev	5.621
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-1.4205
PM7_Electronigativity_ev	1.4205
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	0.24018810260683252
OPENEYE_Name	3-(2-hydroxyanilino)-3-oxo-propanoate
SMILES	c1ccc(c(c1)NC(=O)CC(=O)[O-])O
Canonical_SMILES	O=C(Nc1ccccc1O)CC(=O)O
InChI	1/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)/p-1/fC9H8NO4/h10H/q-1
InChI_3D	1S/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,14,12,11,13/E:(13,14)/F:m/E:m/rA:22nCCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5s7;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.735,2.0001,0;3.4759,4.995,0;.8734,3.5027,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI195239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195239.sdf