CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02057_p0_t0 (2312)

Formula C₇H₁₀N₂O₄

MW 186.17

InChIKey UUDAMDVQRQNNHZ-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP 0.3433

PSA 109.58

MR 42.5512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.02731

PM7_Total_Energy_ev -2546.94117

PM7_Electronic_Energy_ev -13558.87297

PM7_Dipole_Debye 2.10886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 200.33

PM7_COSMO_Volue_cubic_ang 214.75

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 9.911

PM7_Global_Hardness_ev 4.9555

PM7_Global_Softness_ev 0.20179598425991324

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.238875

PM7_Electrophilicity_ev 2.7614360054484917

OPENEYE_Name (2~{S})-2-amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propanoic acid

SMILES c1(c(onc1O)C)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1c(C)onc1O)N

InChI 1/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H

InChI_3D 1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:5,6,2,1,7,3,4,9,8,12,10,13,11/E:(11,12)/F:5,6,2,1,7,3,4,9,8,12,13,10,11/rA:23cCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2;s1;s4s6;d3;s7;d4;s2s8;s3;s4;s5;s5;s5;s6;s6;s7;s9;s9;s12;s13;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;

Duplicates DB02057_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.sdf

Formula	C₇H₁₀N₂O₄
MW	186.17
InChIKey	UUDAMDVQRQNNHZ-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	0.3433
PSA	109.58
MR	42.5512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.02731
PM7_Total_Energy_ev	-2546.94117
PM7_Electronic_Energy_ev	-13558.87297
PM7_Dipole_Debye	2.10886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	200.33
PM7_COSMO_Volue_cubic_ang	214.75
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	9.911
PM7_Global_Hardness_ev	4.9555
PM7_Global_Softness_ev	0.20179598425991324
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.238875
PM7_Electrophilicity_ev	2.7614360054484917
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propanoic acid
SMILES	c1(c(onc1O)C)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1c(C)onc1O)N
InChI	1/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H
InChI_3D	1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:5,6,2,1,7,3,4,9,8,12,10,13,11/E:(11,12)/F:5,6,2,1,7,3,4,9,8,12,13,10,11/rA:23cCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2;s1;s4s6;d3;s7;d4;s2s8;s3;s4;s5;s5;s5;s6;s6;s7;s9;s9;s12;s13;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;-.4753,-3.1997,0;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;
Duplicates	DB02057_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02057_p0_t0.sdf