CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05540_p0_t0 (5491)

Formula C₃H₇N₃O₄

MW 149.11

InChIKey MLFKVJCWGUZWNV-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.44

logP -0.5288

PSA 116.22

MR 29.3777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.043

PM7_Total_Energy_ev -2199.47586

PM7_Electronic_Energy_ev -9760.46578

PM7_Dipole_Debye 1.26706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 166.25

PM7_COSMO_Volue_cubic_ang 163.3

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -5.6635

PM7_Electronigativity_ev 5.6635

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 3.721456346443903

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy(nitroso)amino]propanoic acid

SMILES C(=O)(C(CN(N=O)O)N)O

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

InChI 1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/f/h7H

InChI_3D 1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7,9,8,10/E:(7,8)/F:2,3,1,5,4,6,9,7,8,10/rA:17cCCCNNNOOOOHHHHHHH/rB:;s1s2;;s3;s2s4;d1;d4;s1;s6;s2;s2;s3;s5;s5;s9;s10;/rC:;.366,-1.366,0;-.5,-.866,0;1.2321,-2.866,0;-1.366,-.366,0;1.2321,-1.866,0;1,0,0;2.0981,-3.366,0;-.5,.866,0;2.0981,-1.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.0981,-.866,0;

Duplicates DB05540_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.sdf

Formula	C₃H₇N₃O₄
MW	149.11
InChIKey	MLFKVJCWGUZWNV-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.44
logP	-0.5288
PSA	116.22
MR	29.3777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.043
PM7_Total_Energy_ev	-2199.47586
PM7_Electronic_Energy_ev	-9760.46578
PM7_Dipole_Debye	1.26706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	166.25
PM7_COSMO_Volue_cubic_ang	163.3
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-5.6635
PM7_Electronigativity_ev	5.6635
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	3.721456346443903
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy(nitroso)amino]propanoic acid
SMILES	C(=O)(C(CN(N=O)O)N)O
Canonical_SMILES	O=NN(C[C@@H](C(=O)O)N)O
InChI	1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/f/h7H
InChI_3D	1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7,9,8,10/E:(7,8)/F:2,3,1,5,4,6,9,7,8,10/rA:17cCCCNNNOOOOHHHHHHH/rB:;s1s2;;s3;s2s4;d1;d4;s1;s6;s2;s2;s3;s5;s5;s9;s10;/rC:;.366,-1.366,0;-.5,-.866,0;1.2321,-2.866,0;-1.366,-.366,0;1.2321,-1.866,0;1,0,0;2.0981,-3.366,0;-.5,.866,0;2.0981,-1.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.0981,-.866,0;
Duplicates	DB05540_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p0_t0.sdf