CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110864 (11768)

Formula C₁₆H₂₂N₄O₄

MW 334.37

InChIKey HPBXYVHABARJHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.3501

PSA 94.37

MR 90.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.11893

PM7_Total_Energy_ev -4186.12505

PM7_Electronic_Energy_ev -32056.25836

PM7_Dipole_Debye 6.39936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 350.23

PM7_COSMO_Volue_cubic_ang 391.88

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.8975204655846465

OPENEYE_Name 4-isopropyl-3-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]isoxazol-5-one

SMILES c1(nnc(o1)C)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES Cc1nnc(o1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C16H22N4O4/c1-9(2)13-10(3)20(24-15(13)21)16(22)19-7-5-12(6-8-19)14-18-17-11(4)23-14/h9,12H,5-8H2,1-4H3

InChI_3D 1S/C16H22N4O4/c1-9(2)13-10(3)20(24-15(13)21)16(22)19-7-5-12(6-8-19)14-18-17-11(4)23-14/h9,12H,5-8H2,1-4H3

AuxInfo 1/0/N:14,15,13,12,7,8,9,10,16,4,2,11,3,1,5,6,18,17,20,19,21,22,23,24/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s7;s8;s1s7s8;s2;s4;;;s3s14s15;d1;d2s17;s4s6;s6s9s10;d5;d6;s1s2;s5s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.642,-.7667,0;1.2495,-2.2683,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3201,-3.2658,0;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;1.6413,-.6988,0;2.0169,-1.6272,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;.3991,-1.7414,0;-2.4337,3.4777,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.8188,-3.2305,0;1.3554,-3.7645,0;.8213,-3.3011,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;

Duplicates CHEMBL110864

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.sdf

Formula	C₁₆H₂₂N₄O₄
MW	334.37
InChIKey	HPBXYVHABARJHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.3501
PSA	94.37
MR	90.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.11893
PM7_Total_Energy_ev	-4186.12505
PM7_Electronic_Energy_ev	-32056.25836
PM7_Dipole_Debye	6.39936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	350.23
PM7_COSMO_Volue_cubic_ang	391.88
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.8975204655846465
OPENEYE_Name	4-isopropyl-3-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]isoxazol-5-one
SMILES	c1(nnc(o1)C)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	Cc1nnc(o1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C16H22N4O4/c1-9(2)13-10(3)20(24-15(13)21)16(22)19-7-5-12(6-8-19)14-18-17-11(4)23-14/h9,12H,5-8H2,1-4H3
InChI_3D	1S/C16H22N4O4/c1-9(2)13-10(3)20(24-15(13)21)16(22)19-7-5-12(6-8-19)14-18-17-11(4)23-14/h9,12H,5-8H2,1-4H3
AuxInfo	1/0/N:14,15,13,12,7,8,9,10,16,4,2,11,3,1,5,6,18,17,20,19,21,22,23,24/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s7;s8;s1s7s8;s2;s4;;;s3s14s15;d1;d2s17;s4s6;s6s9s10;d5;d6;s1s2;s5s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.642,-.7667,0;1.2495,-2.2683,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3201,-3.2658,0;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;1.6413,-.6988,0;2.0169,-1.6272,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;.3991,-1.7414,0;-2.4337,3.4777,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.8188,-3.2305,0;1.3554,-3.7645,0;.8213,-3.3011,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;
Duplicates	CHEMBL110864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110864.sdf