CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15759_t1 (12599)

Formula C₁₃H₁₄N₃O₄

MW 276.27

InChIKey CUUCCLJJOWSASK-NXGQZDORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.6941

PSA 92.84

MR 73.8472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.4938

PM7_Total_Energy_ev -3515.08316

PM7_Electronic_Energy_ev -24259.38268

PM7_Dipole_Debye 10.12977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.708

PM7_LUMO_Energy_ev -5.275

PM7_COSMO_Area_square_ang 275.13

PM7_COSMO_Volue_cubic_ang 318.39

PM7_Electron_Affinity_ev 5.275

PM7_Ionization_Energy_ev 12.708

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -8.9915

PM7_Electronigativity_ev 8.9915

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 10.87677549441679

OPENEYE_Name 2-(2-methyl-5-nitro-imidazol-3-ium-1-yl)ethyl benzoate

SMILES c1ccc(cc1)C(=O)OCCn2c(c[nH+]c2C)N(=O)=O

Canonical_SMILES O=C(c1ccccc1)OCCn1c(C)[nH]cc1N(=O)=O

InChI 1/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1/fC13H14N3O4/h14H/q+1

InChI_3D 1S/C13H14N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3

AuxInfo 1/1/N:11,1,2,3,4,5,12,13,6,9,7,8,10,14,15,16,18,17,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:16.5/rA:34nCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s9;;s12;s6d9;s8s9s12;s8;d16;d10;d16;s10s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-.3753,8.0517,0;.493,7.5555,0;-1.242,7.5528,0;.4945,6.5503,0;-1.2405,6.5476,0;;-.3722,6.0413,0;-.3065,.9519,0;1.3131,.9519,0;-.3707,5.0413,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.2359,4.5399,0;-1.466,2.2386,0;.4961,4.5426,0;-.376,8.5517,0;.9252,7.8068,0;-1.675,7.8028,0;.9286,6.3022,0;-1.6738,6.2983,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;1.2948,-.4048,0;

Duplicates DB15759_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.sdf

Formula	C₁₃H₁₄N₃O₄
MW	276.27
InChIKey	CUUCCLJJOWSASK-NXGQZDORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.6941
PSA	92.84
MR	73.8472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.4938
PM7_Total_Energy_ev	-3515.08316
PM7_Electronic_Energy_ev	-24259.38268
PM7_Dipole_Debye	10.12977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.708
PM7_LUMO_Energy_ev	-5.275
PM7_COSMO_Area_square_ang	275.13
PM7_COSMO_Volue_cubic_ang	318.39
PM7_Electron_Affinity_ev	5.275
PM7_Ionization_Energy_ev	12.708
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-8.9915
PM7_Electronigativity_ev	8.9915
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	10.87677549441679
OPENEYE_Name	2-(2-methyl-5-nitro-imidazol-3-ium-1-yl)ethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCn2c(c[nH+]c2C)N(=O)=O
Canonical_SMILES	O=C(c1ccccc1)OCCn1c(C)[nH]cc1N(=O)=O
InChI	1/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1/fC13H14N3O4/h14H/q+1
InChI_3D	1S/C13H14N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3
AuxInfo	1/1/N:11,1,2,3,4,5,12,13,6,9,7,8,10,14,15,16,18,17,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:16.5/rA:34nCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s9;;s12;s6d9;s8s9s12;s8;d16;d10;d16;s10s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-.3753,8.0517,0;.493,7.5555,0;-1.242,7.5528,0;.4945,6.5503,0;-1.2405,6.5476,0;;-.3722,6.0413,0;-.3065,.9519,0;1.3131,.9519,0;-.3707,5.0413,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.2359,4.5399,0;-1.466,2.2386,0;.4961,4.5426,0;-.376,8.5517,0;.9252,7.8068,0;-1.675,7.8028,0;.9286,6.3022,0;-1.6738,6.2983,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;1.2948,-.4048,0;
Duplicates	DB15759_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t1.sdf