CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106045 (6339)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey SKHJWYISDGMUDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.7324

PSA 55.45

MR 87.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.07712

PM7_Total_Energy_ev -3614.84499

PM7_Electronic_Energy_ev -26958.30053

PM7_Dipole_Debye 3.55565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 321.65

PM7_COSMO_Volue_cubic_ang 363.22

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.8786438311301654

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

SMILES c1ccc(cc1)Cc2c(n(oc2=O)C(=O)N3CCCCC3)C

Canonical_SMILES O=C(n1oc(=O)c(c1C)Cc1ccccc1)N1CCCCC1

InChI 1/C17H20N2O3/c1-13-15(12-14-8-4-2-5-9-14)16(20)22-19(13)17(21)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3

InChI_3D 1S/C17H20N2O3/c1-13-15(12-14-8-4-2-5-9-14)16(20)22-19(13)17(21)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3

AuxInfo 1/0/N:16,1,11,2,3,12,13,4,5,14,15,17,8,6,7,9,10,19,18,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s6s7;s8s10;s10s14s15;d9;d10;s9s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:3.5819,8.3798,0;4.1721,7.5725,0;2.5871,8.2781,0;3.7633,6.6542,0;2.1783,7.3597,0;2.7644,6.5431,0;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;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.7852,8.8366,0;4.6693,7.6256,0;2.2937,8.683,0;4.0585,6.2506,0;1.6809,7.3089,0;.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;2.8145,5.4262,0;1.9009,5.8329,0;

Duplicates CHEMBL106045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	SKHJWYISDGMUDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.7324
PSA	55.45
MR	87.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.07712
PM7_Total_Energy_ev	-3614.84499
PM7_Electronic_Energy_ev	-26958.30053
PM7_Dipole_Debye	3.55565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	321.65
PM7_COSMO_Volue_cubic_ang	363.22
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.8786438311301654
OPENEYE_Name	4-benzyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)Cc2c(n(oc2=O)C(=O)N3CCCCC3)C
Canonical_SMILES	O=C(n1oc(=O)c(c1C)Cc1ccccc1)N1CCCCC1
InChI	1/C17H20N2O3/c1-13-15(12-14-8-4-2-5-9-14)16(20)22-19(13)17(21)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChI_3D	1S/C17H20N2O3/c1-13-15(12-14-8-4-2-5-9-14)16(20)22-19(13)17(21)18-10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3
AuxInfo	1/0/N:16,1,11,2,3,12,13,4,5,14,15,17,8,6,7,9,10,19,18,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s6s7;s8s10;s10s14s15;d9;d10;s9s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;/rC:3.5819,8.3798,0;4.1721,7.5725,0;2.5871,8.2781,0;3.7633,6.6542,0;2.1783,7.3597,0;2.7644,6.5431,0;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;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.7852,8.8366,0;4.6693,7.6256,0;2.2937,8.683,0;4.0585,6.2506,0;1.6809,7.3089,0;.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;2.8145,5.4262,0;1.9009,5.8329,0;
Duplicates	CHEMBL106045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106045.sdf