CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07498_t1 (6950)

Formula C₁₂H₁₀N₃O₅

MW 276.23

InChIKey LQQYZJRCWBRIMW-AXMKXDOMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.5753

PSA 122.04

MR 69.7148

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.16335

PM7_Total_Energy_ev -3641.27095

PM7_Electronic_Energy_ev -21713.35691

PM7_Dipole_Debye 23.77283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.691

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 288.37

PM7_COSMO_Volue_cubic_ang 303.26

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 4.691

PM7_Energy_Gap_ev 4.914

PM7_Global_Hardness_ev 2.457

PM7_Global_Softness_ev 0.407000407000407

PM7_Chemical_Potential_ev -2.234

PM7_Electronigativity_ev 2.234

PM7_Back_Donation_Energy_ev -0.61425

PM7_Electrophilicity_ev 1.0156198616198617

OPENEYE_Name 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoate

SMILES c1cc(cc(c1)N(=O)=O)c2nc(on2)CCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCc1onc(n1)c1cccc(c1)N(=O)=O

InChI 1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/p-1/fC12H10N3O5/q-1

InChI_3D 1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

AuxInfo 1/1/N:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,17,20,16,18,19/E:(16,17)(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNNOOOOO-HHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s9;s10s11;s7d8;d7;s6;d15;d9;d15;s8s14;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-5.1127,2.1863,0;-2.2592,1.2604,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;.3579,-3.4583,0;.9459,-4.2671,0;-5.321,3.1644,0;-.6366,-3.563,0;-.5007,1.5426,0;-5.8556,1.5169,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-2.4135,.7848,0;-2.1049,1.736,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-3.3647,1.0935,0;-3.0561,2.0446,0;

Duplicates DB07498_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.sdf

Formula	C₁₂H₁₀N₃O₅
MW	276.23
InChIKey	LQQYZJRCWBRIMW-AXMKXDOMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.5753
PSA	122.04
MR	69.7148
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.16335
PM7_Total_Energy_ev	-3641.27095
PM7_Electronic_Energy_ev	-21713.35691
PM7_Dipole_Debye	23.77283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.691
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	288.37
PM7_COSMO_Volue_cubic_ang	303.26
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	4.691
PM7_Energy_Gap_ev	4.914
PM7_Global_Hardness_ev	2.457
PM7_Global_Softness_ev	0.407000407000407
PM7_Chemical_Potential_ev	-2.234
PM7_Electronigativity_ev	2.234
PM7_Back_Donation_Energy_ev	-0.61425
PM7_Electrophilicity_ev	1.0156198616198617
OPENEYE_Name	4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILES	c1cc(cc(c1)N(=O)=O)c2nc(on2)CCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCc1onc(n1)c1cccc(c1)N(=O)=O
InChI	1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/p-1/fC12H10N3O5/q-1
InChI_3D	1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
AuxInfo	1/1/N:1,12,2,3,10,11,4,5,6,8,9,7,13,14,15,17,20,16,18,19/E:(16,17)(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNNOOOOO-HHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s8;s9;s10s11;s7d8;d7;s6;d15;d9;d15;s8s14;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-5.1127,2.1863,0;-2.2592,1.2604,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;.3579,-3.4583,0;.9459,-4.2671,0;-5.321,3.1644,0;-.6366,-3.563,0;-.5007,1.5426,0;-5.8556,1.5169,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-2.4135,.7848,0;-2.1049,1.736,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-3.3647,1.0935,0;-3.0561,2.0446,0;
Duplicates	DB07498_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07498_t1.sdf