CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110322 (11157)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey PTCNHKVZXHGICF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

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 2.61

logP 2.4391

PSA 55.45

MR 77.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.34277

PM7_Total_Energy_ev -3274.0734

PM7_Electronic_Energy_ev -24027.39369

PM7_Dipole_Debye 2.9609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 291.21

PM7_COSMO_Volue_cubic_ang 330.8

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.7289657919677763

OPENEYE_Name 4-~{tert}-butyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCCCC2)C)C(C)(C)C

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

InChI 1/C14H22N2O3/c1-10-11(14(2,3)4)12(17)19-16(10)13(18)15-8-6-5-7-9-15/h5-9H2,1-4H3

InChI_3D 1S/C14H22N2O3/c1-10-11(14(2,3)4)12(17)19-16(10)13(18)15-8-6-5-7-9-15/h5-9H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,5,6,7,8,9,2,1,3,4,14,16,15,17,18,19/E:(2,3,4)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;;s1s11s12s13;s2s4;s4s8s9;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.951,5.466,0;.9717,5.2564,0;2.45,4.5994,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.9254,0;3.0693,7.9783,0;1.7491,7.4714,0;3.5763,6.6581,0;2.6627,7.0647,0;.866,4.2604,0;0,2.0104,0;3.4447,4.4967,0;-.866,4.2604,0;1.7842,3.8527,0;.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;-.106,5.5537,0;.5629,6.297,0;-.1432,6.2599,0;2.6126,8.1817,0;3.5261,7.775,0;3.2727,8.4351,0;1.5458,7.0146,0;1.2923,7.6747,0;1.9524,7.9282,0;3.7796,7.1149,0;3.3729,6.2013,0;4.0331,6.4548,0;

Duplicates CHEMBL110322

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	PTCNHKVZXHGICF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
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	2.61
logP	2.4391
PSA	55.45
MR	77.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.34277
PM7_Total_Energy_ev	-3274.0734
PM7_Electronic_Energy_ev	-24027.39369
PM7_Dipole_Debye	2.9609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	291.21
PM7_COSMO_Volue_cubic_ang	330.8
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.7289657919677763
OPENEYE_Name	4-~{tert}-butyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)C(C)(C)C
Canonical_SMILES	O=C(n1oc(=O)c(c1C)C(C)(C)C)N1CCCCC1
InChI	1/C14H22N2O3/c1-10-11(14(2,3)4)12(17)19-16(10)13(18)15-8-6-5-7-9-15/h5-9H2,1-4H3
InChI_3D	1S/C14H22N2O3/c1-10-11(14(2,3)4)12(17)19-16(10)13(18)15-8-6-5-7-9-15/h5-9H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,5,6,7,8,9,2,1,3,4,14,16,15,17,18,19/E:(2,3,4)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;;s1s11s12s13;s2s4;s4s8s9;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.951,5.466,0;.9717,5.2564,0;2.45,4.5994,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.9254,0;3.0693,7.9783,0;1.7491,7.4714,0;3.5763,6.6581,0;2.6627,7.0647,0;.866,4.2604,0;0,2.0104,0;3.4447,4.4967,0;-.866,4.2604,0;1.7842,3.8527,0;.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;-.106,5.5537,0;.5629,6.297,0;-.1432,6.2599,0;2.6126,8.1817,0;3.5261,7.775,0;3.2727,8.4351,0;1.5458,7.0146,0;1.2923,7.6747,0;1.9524,7.9282,0;3.7796,7.1149,0;3.3729,6.2013,0;4.0331,6.4548,0;
Duplicates	CHEMBL110322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110322.sdf