CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17306 (13427)

Formula C₁₆H₁₄N₄O₄

MW 326.31

InChIKey TWABKXHHSQCZPI-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0717

PSA 109.51

MR 84.6884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.02714

PM7_Total_Energy_ev -4076.56262

PM7_Electronic_Energy_ev -26884.0866

PM7_Dipole_Debye 5.92091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 341.88

PM7_COSMO_Volue_cubic_ang 361.01

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 3.439739754949467

OPENEYE_Name 4-[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(=O)NO

InChI 1/C16H14N4O4/c1-23-13-8-6-12(7-9-13)17-16-19-18-15(24-16)11-4-2-10(3-5-11)14(21)20-22/h2-9,22H,1H3,(H,17,19)(H,20,21)/f/h17,20H

InChI_3D 1S/C16H14N4O4/c1-23-13-8-6-12(7-9-13)17-16-19-18-15(24-16)11-4-2-10(3-5-11)14(21)20-22/h2-9,22H,1H3,(H,17,19)(H,20,21)

AuxInfo 1/1/N:16,3,4,1,2,5,6,7,8,10,9,11,12,15,13,14,19,17,18,20,21,23,24,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;d13;d14s17;s11s14;s15;d15;s13s14;s20;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s20;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.0345,1.954,0;-3.7314,1.5926,0;-2.2439,2.9371,0;-3.9408,2.5757,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;3.8159,1.2339,0;-2.6635,4.9005,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.0251,2.2118,0;4.5581,.5638,0;-.8125,.5908,0;4.9766,2.5195,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-1.5591,1.799,0;-4.1024,1.2573,0;-1.8714,3.2708,0;-4.4168,2.7286,0;-2.3288,4.529,0;-2.9983,5.2719,0;-2.2921,5.2352,0;-2.9424,-.0261,0;3.654,2.5469,0;5.0813,3.0084,0;

Duplicates DB17306

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.sdf

Formula	C₁₆H₁₄N₄O₄
MW	326.31
InChIKey	TWABKXHHSQCZPI-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0717
PSA	109.51
MR	84.6884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.02714
PM7_Total_Energy_ev	-4076.56262
PM7_Electronic_Energy_ev	-26884.0866
PM7_Dipole_Debye	5.92091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	341.88
PM7_COSMO_Volue_cubic_ang	361.01
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	3.439739754949467
OPENEYE_Name	4-[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(=O)NO
InChI	1/C16H14N4O4/c1-23-13-8-6-12(7-9-13)17-16-19-18-15(24-16)11-4-2-10(3-5-11)14(21)20-22/h2-9,22H,1H3,(H,17,19)(H,20,21)/f/h17,20H
InChI_3D	1S/C16H14N4O4/c1-23-13-8-6-12(7-9-13)17-16-19-18-15(24-16)11-4-2-10(3-5-11)14(21)20-22/h2-9,22H,1H3,(H,17,19)(H,20,21)
AuxInfo	1/1/N:16,3,4,1,2,5,6,7,8,10,9,11,12,15,13,14,19,17,18,20,21,23,24,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;d13;d14s17;s11s14;s15;d15;s13s14;s20;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s20;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.0345,1.954,0;-3.7314,1.5926,0;-2.2439,2.9371,0;-3.9408,2.5757,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;3.8159,1.2339,0;-2.6635,4.9005,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.0251,2.2118,0;4.5581,.5638,0;-.8125,.5908,0;4.9766,2.5195,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-1.5591,1.799,0;-4.1024,1.2573,0;-1.8714,3.2708,0;-4.4168,2.7286,0;-2.3288,4.529,0;-2.9983,5.2719,0;-2.2921,5.2352,0;-2.9424,-.0261,0;3.654,2.5469,0;5.0813,3.0084,0;
Duplicates	DB17306
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17306.sdf