CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05540_p0_t1 (5492)

Formula C₃H₆N₃O₄

MW 148.1

InChIKey ZGNLFUXWZJGETL-ALDSFUDENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.63

logP -0.1351

PSA 128.5

MR 28.3862

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.66946

PM7_Total_Energy_ev -2187.78128

PM7_Electronic_Energy_ev -9628.99821

PM7_Dipole_Debye 6.38982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.107

PM7_LUMO_Energy_ev 3.023

PM7_COSMO_Area_square_ang 158.84

PM7_COSMO_Volue_cubic_ang 157.78

PM7_Electron_Affinity_ev -3.023

PM7_Ionization_Energy_ev 5.107

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -1.042

PM7_Electronigativity_ev 1.042

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 0.13355030750307503

OPENEYE_Name (2~{S})-2-amino-3-[(~{Z})-hydroxyimino(oxido)ammonio]propanoate

SMILES C(=O)(C(C[N+](=NO)[O-])N)[O-]

Canonical_SMILES O/N=[N](/C[C@@H](C(=O)O)N)O

InChI 1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,7,8)/p-1/fC3H6N3O4/q-1

InChI_3D 1S/C3H8N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,5,10)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7,9,10,8/E:(7,8)/F:m/E:m/CRV:6.5/rA:16cCCCNNN+O-O-OOHHHHHH/rB:;s1s2;;s3;s2w4;s1;s6;d1;s4;s2;s2;s3;s5;s5;s10;/rC:;.366,-1.366,0;-.5,-.866,0;1.2321,-2.866,0;-1.366,-.366,0;1.2321,-1.866,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;2.0981,-3.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;2.0981,-3.866,0;

Duplicates DB05540_p0_t1;DB05540_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.sdf

Formula	C₃H₆N₃O₄
MW	148.1
InChIKey	ZGNLFUXWZJGETL-ALDSFUDENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.63
logP	-0.1351
PSA	128.5
MR	28.3862
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.66946
PM7_Total_Energy_ev	-2187.78128
PM7_Electronic_Energy_ev	-9628.99821
PM7_Dipole_Debye	6.38982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.107
PM7_LUMO_Energy_ev	3.023
PM7_COSMO_Area_square_ang	158.84
PM7_COSMO_Volue_cubic_ang	157.78
PM7_Electron_Affinity_ev	-3.023
PM7_Ionization_Energy_ev	5.107
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-1.042
PM7_Electronigativity_ev	1.042
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	0.13355030750307503
OPENEYE_Name	(2~{S})-2-amino-3-[(~{Z})-hydroxyimino(oxido)ammonio]propanoate
SMILES	C(=O)(C(C[N+](=NO)[O-])N)[O-]
Canonical_SMILES	O/N=[N](/C[C@@H](C(=O)O)N)O
InChI	1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,7,8)/p-1/fC3H6N3O4/q-1
InChI_3D	1S/C3H8N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,5,10)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7,9,10,8/E:(7,8)/F:m/E:m/CRV:6.5/rA:16cCCCNNN+O-O-OOHHHHHH/rB:;s1s2;;s3;s2w4;s1;s6;d1;s4;s2;s2;s3;s5;s5;s10;/rC:;.366,-1.366,0;-.5,-.866,0;1.2321,-2.866,0;-1.366,-.366,0;1.2321,-1.866,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;2.0981,-3.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;2.0981,-3.866,0;
Duplicates	DB05540_p0_t1;DB05540_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t1.sdf