CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15759_t0 (12598)

Formula C₁₃H₁₃N₃O₄

MW 275.26

InChIKey CUUCCLJJOWSASK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 2.3713

PSA 93.78

MR 71.304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.56992

PM7_Total_Energy_ev -3508.31289

PM7_Electronic_Energy_ev -23143.52334

PM7_Dipole_Debye 6.11777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 284.85

PM7_COSMO_Volue_cubic_ang 314.89

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -5.642

PM7_Electronigativity_ev 5.642

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 3.494200219538968

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

SMILES c1ccc(cc1)C(=O)OCCn2c(cnc2C)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccccc1)OCCn1c(C)ncc1[N](=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

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/h2-6,9H,7-8H2,1H3,(H,18,19)

AuxInfo 1/0/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)/CRV:16.5/rA:33nCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s9;;s12;s6d9;s8s9s12;s8;s16;d10;d16;s10s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;/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;

Duplicates DB15759_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.sdf

Formula	C₁₃H₁₃N₃O₄
MW	275.26
InChIKey	CUUCCLJJOWSASK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	2.3713
PSA	93.78
MR	71.304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.56992
PM7_Total_Energy_ev	-3508.31289
PM7_Electronic_Energy_ev	-23143.52334
PM7_Dipole_Debye	6.11777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	284.85
PM7_COSMO_Volue_cubic_ang	314.89
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-5.642
PM7_Electronigativity_ev	5.642
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	3.494200219538968
OPENEYE_Name	2-(2-methyl-5-nitro-imidazol-1-yl)ethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCn2c(cnc2C)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)OCCn1c(C)ncc1[N](=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
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/h2-6,9H,7-8H2,1H3,(H,18,19)
AuxInfo	1/0/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)/CRV:16.5/rA:33nCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s9;;s12;s6d9;s8s9s12;s8;s16;d10;d16;s10s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;/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;
Duplicates	DB15759_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15759_t0.sdf