CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110343 (11179)

Formula C₁₈H₂₂N₂O₄

MW 330.38

InChIKey PBPHFBAFGKICDM-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 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.7631

PSA 64.68

MR 94.303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.40983

PM7_Total_Energy_ev -4059.70776

PM7_Electronic_Energy_ev -31151.32271

PM7_Dipole_Debye 2.44826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 353.51

PM7_COSMO_Volue_cubic_ang 398.19

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.829564280496713

OPENEYE_Name 3-methyl-4-(2-phenoxyethyl)-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1ccc(cc1)OCCc2c(n(oc2=O)C(=O)N3CCCCC3)C

Canonical_SMILES O=C(n1oc(=O)c(c1C)CCOc1ccccc1)N1CCCCC1

InChI 1/C18H22N2O4/c1-14-16(10-13-23-15-8-4-2-5-9-15)17(21)24-20(14)18(22)19-11-6-3-7-12-19/h2,4-5,8-9H,3,6-7,10-13H2,1H3

InChI_3D 1S/C18H22N2O4/c1-14-16(10-13-23-15-8-4-2-5-9-15)17(21)24-20(14)18(22)19-11-6-3-7-12-19/h2,4-5,8-9H,3,6-7,10-13H2,1H3

AuxInfo 1/0/N:16,1,11,2,3,12,13,4,5,17,14,15,18,8,6,7,9,10,20,19,21,22,24,23/E:(4,5)(6,7)(8,9)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s7;s17;s8s10;s10s14s15;d9;d10;s9s19;s6s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.1649,7.7717,0;5.7609,6.8569,0;5.5794,8.5824,0;4.7612,6.7517,0;4.5797,8.4772,0;4.1655,7.5613,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;2.3577,5.6296,0;2.7644,6.5431,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.171,7.4567,0;6.6621,7.824,0;6.0554,6.4528,0;5.7834,9.0388,0;4.5592,6.2943,0;4.2869,8.8825,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;

Duplicates CHEMBL110343

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.sdf

Formula	C₁₈H₂₂N₂O₄
MW	330.38
InChIKey	PBPHFBAFGKICDM-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	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.7631
PSA	64.68
MR	94.303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.40983
PM7_Total_Energy_ev	-4059.70776
PM7_Electronic_Energy_ev	-31151.32271
PM7_Dipole_Debye	2.44826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	353.51
PM7_COSMO_Volue_cubic_ang	398.19
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.829564280496713
OPENEYE_Name	3-methyl-4-(2-phenoxyethyl)-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)OCCc2c(n(oc2=O)C(=O)N3CCCCC3)C
Canonical_SMILES	O=C(n1oc(=O)c(c1C)CCOc1ccccc1)N1CCCCC1
InChI	1/C18H22N2O4/c1-14-16(10-13-23-15-8-4-2-5-9-15)17(21)24-20(14)18(22)19-11-6-3-7-12-19/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChI_3D	1S/C18H22N2O4/c1-14-16(10-13-23-15-8-4-2-5-9-15)17(21)24-20(14)18(22)19-11-6-3-7-12-19/h2,4-5,8-9H,3,6-7,10-13H2,1H3
AuxInfo	1/0/N:16,1,11,2,3,12,13,4,5,17,14,15,18,8,6,7,9,10,20,19,21,22,24,23/E:(4,5)(6,7)(8,9)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s7;s17;s8s10;s10s14s15;d9;d10;s9s19;s6s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.1649,7.7717,0;5.7609,6.8569,0;5.5794,8.5824,0;4.7612,6.7517,0;4.5797,8.4772,0;4.1655,7.5613,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;2.3577,5.6296,0;2.7644,6.5431,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.171,7.4567,0;6.6621,7.824,0;6.0554,6.4528,0;5.7834,9.0388,0;4.5592,6.2943,0;4.2869,8.8825,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;
Duplicates	CHEMBL110343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110343.sdf