CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01921_p0_t0 (2155)

Formula C₅H₁₀N₂O₄

MW 162.15

InChIKey JDBSITHMKSTORG-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP -2.7135

PSA 105.31

MR 38.0626

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.60728

PM7_Total_Energy_ev -2300.98068

PM7_Electronic_Energy_ev -11464.95291

PM7_Dipole_Debye 2.66755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 174.48

PM7_COSMO_Volue_cubic_ang 175.67

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 1.8252611158844378

OPENEYE_Name (3~{R},4~{S},5~{S})-6-(hydroxyamino)-2,3,4,5-tetrahydropyridine-3,4,5-triol

SMILES C1(=NCC(C(C1O)O)O)NO

Canonical_SMILES ONC1=NC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/f/h7H

InChI_3D 1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,6,7,9,10,8,11/F:m/rA:21cCCCCCNNOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1s2;s1;s3;s4;s5;s7;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.5995,1.4976,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;-3.0333,1.7463,0;

Duplicates DB01921_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.sdf

Formula	C₅H₁₀N₂O₄
MW	162.15
InChIKey	JDBSITHMKSTORG-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	-2.7135
PSA	105.31
MR	38.0626
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.60728
PM7_Total_Energy_ev	-2300.98068
PM7_Electronic_Energy_ev	-11464.95291
PM7_Dipole_Debye	2.66755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	174.48
PM7_COSMO_Volue_cubic_ang	175.67
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	1.8252611158844378
OPENEYE_Name	(3~{R},4~{S},5~{S})-6-(hydroxyamino)-2,3,4,5-tetrahydropyridine-3,4,5-triol
SMILES	C1(=NCC(C(C1O)O)O)NO
Canonical_SMILES	ONC1=NC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/f/h7H
InChI_3D	1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,6,7,9,10,8,11/F:m/rA:21cCCCCCNNOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1s2;s1;s3;s4;s5;s7;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.5995,1.4976,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;-3.0333,1.7463,0;
Duplicates	DB01921_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01921_p0_t0.sdf