CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16842 (13134)

Formula C₉H₉NO₃

MW 179.18

InChIKey QIAFMBKCNZACKA-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.8919

PSA 66.4

MR 46.017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.84537

PM7_Total_Energy_ev -2299.32531

PM7_Electronic_Energy_ev -11722.01234

PM7_Dipole_Debye 3.04588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 208.82

PM7_COSMO_Volue_cubic_ang 209.99

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 2.9879584775994124

OPENEYE_Name 2-benzamidoacetic acid

SMILES c1ccc(cc1)C(=O)NCC(=O)O

Canonical_SMILES O=C(c1ccccc1)NCC(=O)O

InChI 1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/f/h10-11H

InChI_3D 1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,8,7,10,12,13,11/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,8,7,10,13,12,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;0,6.0104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;-1.7321,6.5104,0;

Duplicates DB16842

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	QIAFMBKCNZACKA-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.8919
PSA	66.4
MR	46.017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.84537
PM7_Total_Energy_ev	-2299.32531
PM7_Electronic_Energy_ev	-11722.01234
PM7_Dipole_Debye	3.04588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	208.82
PM7_COSMO_Volue_cubic_ang	209.99
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	2.9879584775994124
OPENEYE_Name	2-benzamidoacetic acid
SMILES	c1ccc(cc1)C(=O)NCC(=O)O
Canonical_SMILES	O=C(c1ccccc1)NCC(=O)O
InChI	1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/f/h10-11H
InChI_3D	1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,8,7,10,12,13,11/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,8,7,10,13,12,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s9;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;0,6.0104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;-1.7321,6.5104,0;
Duplicates	DB16842
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16842.sdf