CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00345 (329)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey HSMNQINEKMPTIC-WYCIUFAENA-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 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.0553

PSA 92.42

MR 50.4214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.51312

PM7_Total_Energy_ev -2499.32776

PM7_Electronic_Energy_ev -13227.0246

PM7_Dipole_Debye 4.55518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 222.57

PM7_COSMO_Volue_cubic_ang 225.48

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.339963176497856

OPENEYE_Name 2-[(4-aminobenzoyl)amino]acetic acid

SMILES c1cc(ccc1C(=O)NCC(=O)O)N

Canonical_SMILES O=C(c1ccc(cc1)N)NCC(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,11,13,14,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,9,5,6,8,7,10,11,14,13,12/E:(1,2)(3,4)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;s7s9;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;0,-1,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;1.7321,-4.5,0;

Duplicates DB00345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	HSMNQINEKMPTIC-WYCIUFAENA-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	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.0553
PSA	92.42
MR	50.4214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.51312
PM7_Total_Energy_ev	-2499.32776
PM7_Electronic_Energy_ev	-13227.0246
PM7_Dipole_Debye	4.55518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	222.57
PM7_COSMO_Volue_cubic_ang	225.48
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.339963176497856
OPENEYE_Name	2-[(4-aminobenzoyl)amino]acetic acid
SMILES	c1cc(ccc1C(=O)NCC(=O)O)N
Canonical_SMILES	O=C(c1ccc(cc1)N)NCC(=O)O
InChI	1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,11,13,14,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,9,5,6,8,7,10,11,14,13,12/E:(1,2)(3,4)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;s7s9;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;0,-1,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;0,-4,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;1.7321,-4.5,0;
Duplicates	DB00345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00345.sdf