CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02376_p7_t0 (2642)

Formula C₆H₁₃N₂O₅

MW 193.18

InChIKey VBXHGXTYZGYTQG-TUZBTIPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.83

logP -3.1384

PSA 137.03

MR 44.9941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.37963

PM7_Total_Energy_ev -2753.3271

PM7_Electronic_Energy_ev -15536.96954

PM7_Dipole_Debye 4.92921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.154

PM7_LUMO_Energy_ev -4.559

PM7_COSMO_Area_square_ang 200.5

PM7_COSMO_Volue_cubic_ang 211.4

PM7_Electron_Affinity_ev 4.559

PM7_Ionization_Energy_ev 14.154

PM7_Energy_Gap_ev 9.595

PM7_Global_Hardness_ev 4.7975

PM7_Global_Softness_ev 0.20844189682126107

PM7_Chemical_Potential_ev -9.3565

PM7_Electronigativity_ev 9.3565

PM7_Back_Donation_Energy_ev -1.199375

PM7_Electrophilicity_ev 9.123928322042731

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol

SMILES C1(=[NH+]C(C(C(C1O)O)O)CO)NO

Canonical_SMILES OC[C@H]1[NH]=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)/p+1/fC6H13N2O5/h7-8H/q+1

InChI_3D 1S/C6H13N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,7-13H,1H2/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:26cCCCCCCN+NOOOOOHHHHHHHHHHHHH/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;s7;/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;0,2.5104,0;

Duplicates DB02376_p7_t0;DB02525_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.sdf

Formula	C₆H₁₃N₂O₅
MW	193.18
InChIKey	VBXHGXTYZGYTQG-TUZBTIPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.83
logP	-3.1384
PSA	137.03
MR	44.9941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.37963
PM7_Total_Energy_ev	-2753.3271
PM7_Electronic_Energy_ev	-15536.96954
PM7_Dipole_Debye	4.92921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.154
PM7_LUMO_Energy_ev	-4.559
PM7_COSMO_Area_square_ang	200.5
PM7_COSMO_Volue_cubic_ang	211.4
PM7_Electron_Affinity_ev	4.559
PM7_Ionization_Energy_ev	14.154
PM7_Energy_Gap_ev	9.595
PM7_Global_Hardness_ev	4.7975
PM7_Global_Softness_ev	0.20844189682126107
PM7_Chemical_Potential_ev	-9.3565
PM7_Electronigativity_ev	9.3565
PM7_Back_Donation_Energy_ev	-1.199375
PM7_Electrophilicity_ev	9.123928322042731
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol
SMILES	C1(=[NH+]C(C(C(C1O)O)O)CO)NO
Canonical_SMILES	OC[C@H]1[NH]=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)/p+1/fC6H13N2O5/h7-8H/q+1
InChI_3D	1S/C6H13N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,7-13H,1H2/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:26cCCCCCCN+NOOOOOHHHHHHHHHHHHH/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;s7;/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;0,2.5104,0;
Duplicates	DB02376_p7_t0;DB02525_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02376_p7_t0.sdf