CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17257_t0 (13410)

Formula C₁₃H₁₆N₆O₈

MW 384.31

InChIKey DNJRNBYZLPKSHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -4.34

logP 2.568

PSA 186.28

MR 96.0835

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.4413

PM7_Total_Energy_ev -5281.49977

PM7_Electronic_Energy_ev -37494.74304

PM7_Dipole_Debye 7.12918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -2.307

PM7_COSMO_Area_square_ang 378.83

PM7_COSMO_Volue_cubic_ang 409.9

PM7_Electron_Affinity_ev 2.307

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -6.124

PM7_Electronigativity_ev 6.124

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 4.912676971443542

OPENEYE_Name (~{Z})-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxido-ammonium

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N2CCN(CC2)C(=O)OCC)[O-]

Canonical_SMILES CCOC(=O)N1CCN(CC1)/[N](=N/Oc1ccc(cc1[N](=O)O)[N](=O)O)/O

InChI 1/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3

InChI_3D 1S/C13H19N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3,(H,14,25)(H,21,22)(H,23,24)

AuxInfo 1/0/N:12,13,1,2,8,9,10,11,3,4,5,6,7,14,15,16,17,18,19,23,20,24,21,25,22,27,26/E:(5,6)(7,8)(21,22)(23,24)/CRV:17.5,18.5,19.5/rA:43nCCCCCCCCCCCCCNNNN+N+N+O-O-O-OOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s8;s9;;s12;;s7s8s9;s10s11;s4;s5;w14s16;s17;s18;s19;d7;d17;d18;s6s14;s7s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;/rC:4.3434,4.5178,0;3.4729,4.0152,0;3.4759,6.0203,0;4.3405,5.5178,0;2.6054,5.5177,0;2.5995,4.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;5.2065,6.0178,0;1.7408,6.0203,0;.8674,2.5126,0;5.2065,7.0178,0;.8733,5.5228,0;.0014,3.0126,0;.0014,-1.9976,0;6.0726,5.5178,0;1.7438,7.0203,0;1.7334,4.0126,0;1.7334,-1.9976,0;4.7768,4.2684,0;3.4744,3.5152,0;3.4766,6.5203,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;1.2334,-2.9976,0;2.2334,-2.9976,0;

Duplicates DB17257_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.sdf

Formula	C₁₃H₁₆N₆O₈
MW	384.31
InChIKey	DNJRNBYZLPKSHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-4.34
logP	2.568
PSA	186.28
MR	96.0835
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.4413
PM7_Total_Energy_ev	-5281.49977
PM7_Electronic_Energy_ev	-37494.74304
PM7_Dipole_Debye	7.12918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-2.307
PM7_COSMO_Area_square_ang	378.83
PM7_COSMO_Volue_cubic_ang	409.9
PM7_Electron_Affinity_ev	2.307
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-6.124
PM7_Electronigativity_ev	6.124
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	4.912676971443542
OPENEYE_Name	(~{Z})-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxido-ammonium
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N2CCN(CC2)C(=O)OCC)[O-]
Canonical_SMILES	CCOC(=O)N1CCN(CC1)/[N](=N/Oc1ccc(cc1[N](=O)O)[N](=O)O)/O
InChI	1/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3
InChI_3D	1S/C13H19N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3,(H,14,25)(H,21,22)(H,23,24)
AuxInfo	1/0/N:12,13,1,2,8,9,10,11,3,4,5,6,7,14,15,16,17,18,19,23,20,24,21,25,22,27,26/E:(5,6)(7,8)(21,22)(23,24)/CRV:17.5,18.5,19.5/rA:43nCCCCCCCCCCCCCNNNN+N+N+O-O-O-OOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s8;s9;;s12;;s7s8s9;s10s11;s4;s5;w14s16;s17;s18;s19;d7;d17;d18;s6s14;s7s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;/rC:4.3434,4.5178,0;3.4729,4.0152,0;3.4759,6.0203,0;4.3405,5.5178,0;2.6054,5.5177,0;2.5995,4.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;1.7334,-2.9976,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;5.2065,6.0178,0;1.7408,6.0203,0;.8674,2.5126,0;5.2065,7.0178,0;.8733,5.5228,0;.0014,3.0126,0;.0014,-1.9976,0;6.0726,5.5178,0;1.7438,7.0203,0;1.7334,4.0126,0;1.7334,-1.9976,0;4.7768,4.2684,0;3.4744,3.5152,0;3.4766,6.5203,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;1.2334,-2.9976,0;2.2334,-2.9976,0;
Duplicates	DB17257_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17257_t0.sdf