CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108600 (9214)

Formula C₁₆H₂₅N₃O₄

MW 323.39

InChIKey KRKLXOUKCLVHLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.5793

PSA 75.76

MR 90.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.41856

PM7_Total_Energy_ev -4041.73768

PM7_Electronic_Energy_ev -31709.45611

PM7_Dipole_Debye 3.37127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 344.03

PM7_COSMO_Volue_cubic_ang 395.36

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.7511077550291634

OPENEYE_Name 1-(4-isopropyl-3-methyl-5-oxo-isoxazole-2-carbonyl)-~{N},~{N}-dimethyl-piperidine-4-carboxamide

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)C(=O)N(C)C)C)C(C)C

Canonical_SMILES O=C(C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C)N(C)C

InChI 1/C16H25N3O4/c1-10(2)13-11(3)19(23-15(13)21)16(22)18-8-6-12(7-9-18)14(20)17(4)5/h10,12H,6-9H2,1-5H3

InChI_3D 1S/C16H25N3O4/c1-10(2)13-11(3)19(23-15(13)21)16(22)18-8-6-12(7-9-18)14(20)17(4)5/h10,12H,6-9H2,1-5H3

AuxInfo 1/0/N:12,13,11,14,15,6,7,8,9,16,2,10,1,4,3,5,19,18,17,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;s4s6s7;s2;;;;;s1s12s13;s2s5;s5s8s9;s4s14s15;d3;d4;d5;s3s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;.642,-.7667,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-.6859,-1.8787,0;.9412,-2.4727,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;.2991,-1.706,0;-4.0942,4.1217,0;1.627,-.594,0;.866,3.5104,0;-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;-1.2125,5.922,0;-.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;-.7722,-1.3862,0;-1.1783,-1.9651,0;-.5995,-2.3712,0;.5578,-2.7937,0;1.3245,-2.1517,0;1.2622,-2.856,0;-2.5504,6.2079,0;

Duplicates CHEMBL108600

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.sdf

Formula	C₁₆H₂₅N₃O₄
MW	323.39
InChIKey	KRKLXOUKCLVHLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.5793
PSA	75.76
MR	90.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.41856
PM7_Total_Energy_ev	-4041.73768
PM7_Electronic_Energy_ev	-31709.45611
PM7_Dipole_Debye	3.37127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	344.03
PM7_COSMO_Volue_cubic_ang	395.36
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.7511077550291634
OPENEYE_Name	1-(4-isopropyl-3-methyl-5-oxo-isoxazole-2-carbonyl)-~{N},~{N}-dimethyl-piperidine-4-carboxamide
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C(=O)N(C)C)C)C(C)C
Canonical_SMILES	O=C(C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C)N(C)C
InChI	1/C16H25N3O4/c1-10(2)13-11(3)19(23-15(13)21)16(22)18-8-6-12(7-9-18)14(20)17(4)5/h10,12H,6-9H2,1-5H3
InChI_3D	1S/C16H25N3O4/c1-10(2)13-11(3)19(23-15(13)21)16(22)18-8-6-12(7-9-18)14(20)17(4)5/h10,12H,6-9H2,1-5H3
AuxInfo	1/0/N:12,13,11,14,15,6,7,8,9,16,2,10,1,4,3,5,19,18,17,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;s4s6s7;s2;;;;;s1s12s13;s2s5;s5s8s9;s4s14s15;d3;d4;d5;s3s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;.642,-.7667,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-.6859,-1.8787,0;.9412,-2.4727,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;.2991,-1.706,0;-4.0942,4.1217,0;1.627,-.594,0;.866,3.5104,0;-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;-1.2125,5.922,0;-.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;-.7722,-1.3862,0;-1.1783,-1.9651,0;-.5995,-2.3712,0;.5578,-2.7937,0;1.3245,-2.1517,0;1.2622,-2.856,0;-2.5504,6.2079,0;
Duplicates	CHEMBL108600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108600.sdf