CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05540_p7_t0 (5493)

Formula C₃H₇N₃O₄

MW 149.11

InChIKey MLFKVJCWGUZWNV-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.07

logP -1.9459

PSA 117.84

MR 30.6354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.23132

PM7_Total_Energy_ev -2198.28609

PM7_Electronic_Energy_ev -9820.7377

PM7_Dipole_Debye 8.00089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 161.41

PM7_COSMO_Volue_cubic_ang 158.05

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.942

PM7_Electronigativity_ev 5.942

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 4.528907644946126

OPENEYE_Name (2~{S})-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate

SMILES C(=O)(C(CN(N=O)O)[NH3+])[O-]

Canonical_SMILES O=NN(C[C@@H](C(=O)O)[NH3+])O

InChI 1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/f/h4H

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

AuxInfo 1/1/N:2,3,1,5,4,6,7,9,8,10/E:(7,8)/F:m/E:m/rA:17cCCCNN+NOOO-OHHHHHHH/rB:;s1s2;;s3;s2s4;d1;d4;s1;s6;s2;s2;s3;s5;s5;s10;s5;/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;-1.616,-.799,0;-1.116,.067,0;2.0981,-.866,0;-1.799,-.116,0;

Duplicates DB05540_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.sdf

Formula	C₃H₇N₃O₄
MW	149.11
InChIKey	MLFKVJCWGUZWNV-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.07
logP	-1.9459
PSA	117.84
MR	30.6354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.23132
PM7_Total_Energy_ev	-2198.28609
PM7_Electronic_Energy_ev	-9820.7377
PM7_Dipole_Debye	8.00089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	161.41
PM7_COSMO_Volue_cubic_ang	158.05
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.942
PM7_Electronigativity_ev	5.942
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	4.528907644946126
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate
SMILES	C(=O)(C(CN(N=O)O)[NH3+])[O-]
Canonical_SMILES	O=NN(C[C@@H](C(=O)O)[NH3+])O
InChI	1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/f/h4H
InChI_3D	1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7,9,8,10/E:(7,8)/F:m/E:m/rA:17cCCCNN+NOOO-OHHHHHHH/rB:;s1s2;;s3;s2s4;d1;d4;s1;s6;s2;s2;s3;s5;s5;s10;s5;/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;-1.616,-.799,0;-1.116,.067,0;2.0981,-.866,0;-1.799,-.116,0;
Duplicates	DB05540_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05540_p7_t0.sdf