CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07069 (6423)

Formula C₉H₉NO₄

MW 195.17

InChIKey XDOFWFNMYJRHEW-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.5975

PSA 86.63

MR 48.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.09333

PM7_Total_Energy_ev -2594.70021

PM7_Electronic_Energy_ev -13389.63803

PM7_Dipole_Debye 4.18958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 218.27

PM7_COSMO_Volue_cubic_ang 220.9

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 3.007896179775281

OPENEYE_Name 2-[(3-hydroxybenzoyl)amino]acetic acid

SMILES c1cc(cc(c1)O)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)c1cccc(c1)O

InChI 1/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/f/h10,12H

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

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,13,12,14,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,10,13,14,12,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7s9;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,3.0104,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-.433,3.2604,0;5.6295,-.2594,0;

Duplicates DB07069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	XDOFWFNMYJRHEW-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.5975
PSA	86.63
MR	48.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.09333
PM7_Total_Energy_ev	-2594.70021
PM7_Electronic_Energy_ev	-13389.63803
PM7_Dipole_Debye	4.18958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	218.27
PM7_COSMO_Volue_cubic_ang	220.9
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	3.007896179775281
OPENEYE_Name	2-[(3-hydroxybenzoyl)amino]acetic acid
SMILES	c1cc(cc(c1)O)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)c1cccc(c1)O
InChI	1/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,13,12,14,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,10,13,14,12,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7s9;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,3.0104,0;5.1969,-.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;-.433,3.2604,0;5.6295,-.2594,0;
Duplicates	DB07069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07069.sdf