CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02420_p0 (2690)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey RKILOCCSAVHHJT-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.9417

PSA 92.42

MR 50.1999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.64653

PM7_Total_Energy_ev -2498.68378

PM7_Electronic_Energy_ev -13190.07069

PM7_Dipole_Debye 0.93915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 220.36

PM7_COSMO_Volue_cubic_ang 223.19

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.3199568508020745

OPENEYE_Name 2-[4-(aminomethyl)anilino]-2-oxo-acetic acid

SMILES c1cc(ccc1CN)NC(=O)C(=O)O

Canonical_SMILES NCc1ccc(cc1)NC(=O)C(=O)O

InChI 1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,5,6,7,8,10,11,12,14,13/E:(1,2)(3,4)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7321,3.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,-2.25,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates DB02420_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	RKILOCCSAVHHJT-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.9417
PSA	92.42
MR	50.1999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.64653
PM7_Total_Energy_ev	-2498.68378
PM7_Electronic_Energy_ev	-13190.07069
PM7_Dipole_Debye	0.93915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	220.36
PM7_COSMO_Volue_cubic_ang	223.19
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.3199568508020745
OPENEYE_Name	2-[4-(aminomethyl)anilino]-2-oxo-acetic acid
SMILES	c1cc(ccc1CN)NC(=O)C(=O)O
Canonical_SMILES	NCc1ccc(cc1)NC(=O)C(=O)O
InChI	1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,5,6,7,8,10,11,12,14,13/E:(1,2)(3,4)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7321,3.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,-2.25,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	DB02420_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p0.sdf