CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17304_t0 (13426)

Formula C₈H₁₃N₃O₆

MW 247.21

InChIKey FIITXXIVUIXYMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -1.1059

PSA 137.4

MR 54.5289

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.73385

PM7_Total_Energy_ev -3484.02685

PM7_Electronic_Energy_ev -21170.32603

PM7_Dipole_Debye 7.42802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 253.46

PM7_COSMO_Volue_cubic_ang 276.08

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -5.605

PM7_Electronigativity_ev 5.605

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 3.3528308431163287

OPENEYE_Name (2~{R},3~{S})-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

SMILES c1cn(c(n1)[N+](=O)[O-])COC(CO)C(CO)O

Canonical_SMILES OC[C@@H]([C@@H](CO)O)OCn1ccnc1[N](=O)O

InChI 1/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2

InChI_3D 1S/C8H14N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2,(H,15,16)/t6-,7+/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,7,8,3,9,10,11,14,15,16,12,13,17/E:(15,16)/CRV:11.5/rA:30cCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHH/rB:d1;;;;;s4;s5s7;s1d3;s2s3s6;s3;s11;d11;s4;s5;s7;s6s8;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s14;s15;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.5039,4.5395,0;1.4961,4.5441,0;.4992,2.5426,0;-.5039,4.5411,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-2.5039,4.538,0;2.4961,4.5457,0;-.5054,5.5411,0;.4976,3.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-1.5031,4.0395,0;-1.5046,5.0395,0;1.4953,5.0441,0;1.4969,4.0441,0;-.0008,2.5418,0;.9992,2.5434,0;-.5031,4.0411,0;.4953,5.0426,0;-2.7532,4.1046,0;2.7454,4.979,0;-.9388,5.7904,0;

Duplicates DB17304_t0;DB17304_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.sdf

Formula	C₈H₁₃N₃O₆
MW	247.21
InChIKey	FIITXXIVUIXYMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-1.1059
PSA	137.4
MR	54.5289
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.73385
PM7_Total_Energy_ev	-3484.02685
PM7_Electronic_Energy_ev	-21170.32603
PM7_Dipole_Debye	7.42802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	253.46
PM7_COSMO_Volue_cubic_ang	276.08
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-5.605
PM7_Electronigativity_ev	5.605
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	3.3528308431163287
OPENEYE_Name	(2~{R},3~{S})-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
SMILES	c1cn(c(n1)[N+](=O)[O-])COC(CO)C(CO)O
Canonical_SMILES	OC[C@@H]([C@@H](CO)O)OCn1ccnc1[N](=O)O
InChI	1/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2
InChI_3D	1S/C8H14N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2,(H,15,16)/t6-,7+/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,7,8,3,9,10,11,14,15,16,12,13,17/E:(15,16)/CRV:11.5/rA:30cCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHH/rB:d1;;;;;s4;s5s7;s1d3;s2s3s6;s3;s11;d11;s4;s5;s7;s6s8;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s14;s15;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.5039,4.5395,0;1.4961,4.5441,0;.4992,2.5426,0;-.5039,4.5411,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-2.5039,4.538,0;2.4961,4.5457,0;-.5054,5.5411,0;.4976,3.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-1.5031,4.0395,0;-1.5046,5.0395,0;1.4953,5.0441,0;1.4969,4.0441,0;-.0008,2.5418,0;.9992,2.5434,0;-.5031,4.0411,0;.4953,5.0426,0;-2.7532,4.1046,0;2.7454,4.979,0;-.9388,5.7904,0;
Duplicates	DB17304_t0;DB17304_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17304_t0.sdf