CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15239 (12330)

Formula C₁₈H₁₈N₄O₄

MW 354.36

InChIKey XPEHHUISIBFLHX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.8448

PSA 114.28

MR 90.52

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.2896

PM7_Total_Energy_ev -4375.82055

PM7_Electronic_Energy_ev -31056.76624

PM7_Dipole_Debye 3.13544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 380.57

PM7_COSMO_Volue_cubic_ang 408.52

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 3.413447864033073

OPENEYE_Name ~{N}-[3-[5-[(1~{R})-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-isoxazole-5-carboxamide

SMILES c1ccc(cc1)c2cc(on2)C(=O)NC3CC(C3)c4nnc(o4)C(C)O

Canonical_SMILES O=C(c1onc(c1)c1ccccc1)N[C@@H]1C[C@H](C1)c1nnc(o1)[C@H](O)C

InChI 1/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/f/h19H

InChI_3D 1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,13,14,6,18,7,15,16,8,9,12,11,10,22,21,20,19,26,23,25,24/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;;s9;;;s10s13s14;s13s14;;s11s17;d8;d10;d11s20;s12s16;d12;s9s19;s10s11;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s22;s26;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-4.6282,2.2132,0;-5.9403,3.1629,0;-1.2577,1.2604,0;-2.7258,1.5959,0;-3.3684,2.8557,0;-3.677,1.9046,0;-2.4172,2.5471,0;-7.1195,4.7783,0;-6.5299,3.9706,0;1.3133,.9518,0;-5.4388,1.625,0;-6.2501,2.2122,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-4.94,3.1682,0;-7.3376,3.381,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-2.8801,1.1203,0;-2.2502,1.4416,0;-3.2141,3.3313,0;-3.844,3.0101,0;-3.8313,1.429,0;-2.2629,3.0227,0;-7.5234,4.4835,0;-6.7157,5.0731,0;-7.4143,5.1822,0;-6.1261,4.2654,0;-1.0946,2.5732,0;-7.2843,2.8839,0;

Duplicates DB15239

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.sdf

Formula	C₁₈H₁₈N₄O₄
MW	354.36
InChIKey	XPEHHUISIBFLHX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.8448
PSA	114.28
MR	90.52
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.2896
PM7_Total_Energy_ev	-4375.82055
PM7_Electronic_Energy_ev	-31056.76624
PM7_Dipole_Debye	3.13544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	380.57
PM7_COSMO_Volue_cubic_ang	408.52
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	3.413447864033073
OPENEYE_Name	~{N}-[3-[5-[(1~{R})-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-isoxazole-5-carboxamide
SMILES	c1ccc(cc1)c2cc(on2)C(=O)NC3CC(C3)c4nnc(o4)C(C)O
Canonical_SMILES	O=C(c1onc(c1)c1ccccc1)N[C@@H]1C[C@H](C1)c1nnc(o1)[C@H](O)C
InChI	1/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/f/h19H
InChI_3D	1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,13,14,6,18,7,15,16,8,9,12,11,10,22,21,20,19,26,23,25,24/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;;s9;;;s10s13s14;s13s14;;s11s17;d8;d10;d11s20;s12s16;d12;s9s19;s10s11;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s22;s26;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-4.6282,2.2132,0;-5.9403,3.1629,0;-1.2577,1.2604,0;-2.7258,1.5959,0;-3.3684,2.8557,0;-3.677,1.9046,0;-2.4172,2.5471,0;-7.1195,4.7783,0;-6.5299,3.9706,0;1.3133,.9518,0;-5.4388,1.625,0;-6.2501,2.2122,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-4.94,3.1682,0;-7.3376,3.381,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-2.8801,1.1203,0;-2.2502,1.4416,0;-3.2141,3.3313,0;-3.844,3.0101,0;-3.8313,1.429,0;-2.2629,3.0227,0;-7.5234,4.4835,0;-6.7157,5.0731,0;-7.4143,5.1822,0;-6.1261,4.2654,0;-1.0946,2.5732,0;-7.2843,2.8839,0;
Duplicates	DB15239
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15239.sdf