CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110653 (11520)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey OXHMVTWDDXGXBM-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 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 2.44

logP 2.3401

PSA 55.45

MR 77.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.57168

PM7_Total_Energy_ev -3274.09087

PM7_Electronic_Energy_ev -23731.31792

PM7_Dipole_Debye 3.07991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 298.22

PM7_COSMO_Volue_cubic_ang 334.29

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.810150585144495

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

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

Canonical_SMILES CC(Cc1c(=O)on(c1C)C(=O)N1CCCCC1)C

InChI 1/C14H22N2O3/c1-10(2)9-12-11(3)16(19-13(12)17)14(18)15-7-5-4-6-8-15/h10H,4-9H2,1-3H3

InChI_3D 1S/C14H22N2O3/c1-10(2)9-12-11(3)16(19-13(12)17)14(18)15-7-5-4-6-8-15/h10H,4-9H2,1-3H3

AuxInfo 1/0/N:11,12,10,5,6,7,8,9,13,14,2,1,3,4,16,15,17,18,19/E:(1,2)(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;s1;s11s12s13;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;s14;/rC: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;1.8508,6.9498,0;3.171,7.4567,0;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;.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;2.0541,7.4066,0;1.6474,6.493,0;1.394,7.1531,0;2.7142,7.66,0;3.6278,7.2534,0;3.3743,7.9135,0;1.9009,5.8329,0;2.8145,5.4262,0;3.2211,6.3398,0;

Duplicates CHEMBL110653

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	OXHMVTWDDXGXBM-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	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	2.44
logP	2.3401
PSA	55.45
MR	77.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.57168
PM7_Total_Energy_ev	-3274.09087
PM7_Electronic_Energy_ev	-23731.31792
PM7_Dipole_Debye	3.07991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	298.22
PM7_COSMO_Volue_cubic_ang	334.29
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.810150585144495
OPENEYE_Name	4-isobutyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)CC(C)C
Canonical_SMILES	CC(Cc1c(=O)on(c1C)C(=O)N1CCCCC1)C
InChI	1/C14H22N2O3/c1-10(2)9-12-11(3)16(19-13(12)17)14(18)15-7-5-4-6-8-15/h10H,4-9H2,1-3H3
InChI_3D	1S/C14H22N2O3/c1-10(2)9-12-11(3)16(19-13(12)17)14(18)15-7-5-4-6-8-15/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:11,12,10,5,6,7,8,9,13,14,2,1,3,4,16,15,17,18,19/E:(1,2)(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;s1;s11s12s13;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;s14;/rC: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;1.8508,6.9498,0;3.171,7.4567,0;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;.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;2.0541,7.4066,0;1.6474,6.493,0;1.394,7.1531,0;2.7142,7.66,0;3.6278,7.2534,0;3.3743,7.9135,0;1.9009,5.8329,0;2.8145,5.4262,0;3.2211,6.3398,0;
Duplicates	CHEMBL110653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110653.sdf