CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02376_p0_t0 (2641)

Formula C₆H₁₂N₂O₅

MW 192.17

InChIKey VBXHGXTYZGYTQG-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.83

logP -3.3526

PSA 125.54

MR 44.0314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.2383

PM7_Total_Energy_ev -2745.99441

PM7_Electronic_Energy_ev -15044.1861

PM7_Dipole_Debye 1.12804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 0.462

PM7_COSMO_Area_square_ang 200.39

PM7_COSMO_Volue_cubic_ang 210.79

PM7_Electron_Affinity_ev -0.462

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.1785

PM7_Electronigativity_ev 4.1785

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 1.8812479528068096

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

SMILES C1(=NC(C(C(C1O)O)O)CO)NO

Canonical_SMILES OC[C@H]1N=C(NO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/f/h8H

InChI_3D 1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1

AuxInfo 1/1/N:6,5,4,3,2,1,7,8,12,11,10,9,13/F:m/rA:25cCCCCCCNNOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1s5;s1;s2;s3;s4;s6;s8;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5995,1.4976,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.0333,1.7463,0;

Duplicates DB02376_p0_t0;DB02525_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.sdf

Formula	C₆H₁₂N₂O₅
MW	192.17
InChIKey	VBXHGXTYZGYTQG-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.83
logP	-3.3526
PSA	125.54
MR	44.0314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.2383
PM7_Total_Energy_ev	-2745.99441
PM7_Electronic_Energy_ev	-15044.1861
PM7_Dipole_Debye	1.12804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	0.462
PM7_COSMO_Area_square_ang	200.39
PM7_COSMO_Volue_cubic_ang	210.79
PM7_Electron_Affinity_ev	-0.462
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.1785
PM7_Electronigativity_ev	4.1785
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	1.8812479528068096
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
SMILES	C1(=NC(C(C(C1O)O)O)CO)NO
Canonical_SMILES	OC[C@H]1N=C(NO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/f/h8H
InChI_3D	1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:6,5,4,3,2,1,7,8,12,11,10,9,13/F:m/rA:25cCCCCCCNNOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1s5;s1;s2;s3;s4;s6;s8;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5995,1.4976,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.0333,1.7463,0;
Duplicates	DB02376_p0_t0;DB02525_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p0_t0.sdf