CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109182 (9843)

Formula C₁₃H₂₀N₂O₄

MW 268.31

InChIKey PMEHBYNPZJLJFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.3305

PSA 64.68

MR 74.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.29808

PM7_Total_Energy_ev -3418.80295

PM7_Electronic_Energy_ev -23907.32893

PM7_Dipole_Debye 2.38099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 295.57

PM7_COSMO_Volue_cubic_ang 323.59

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.7731675011921793

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

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

Canonical_SMILES COCCc1c(=O)on(c1C)C(=O)N1CCCCC1

InChI 1/C13H20N2O4/c1-10-11(6-9-18-2)12(16)19-15(10)13(17)14-7-4-3-5-8-14/h3-9H2,1-2H3

InChI_3D 1S/C13H20N2O4/c1-10-11(6-9-18-2)12(16)19-15(10)13(17)14-7-4-3-5-8-14/h3-9H2,1-2H3

AuxInfo 1/0/N:10,11,5,6,7,12,8,9,13,2,1,3,4,15,14,16,17,19,18/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;s1;s12;s2s4;s4s8s9;d3;d4;s3s14;s11s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/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;3.5777,8.3703,0;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;.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;3.1209,8.5736,0;4.0345,8.167,0;3.781,8.8271,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;

Duplicates CHEMBL109182

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.sdf

Formula	C₁₃H₂₀N₂O₄
MW	268.31
InChIKey	PMEHBYNPZJLJFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.3305
PSA	64.68
MR	74.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.29808
PM7_Total_Energy_ev	-3418.80295
PM7_Electronic_Energy_ev	-23907.32893
PM7_Dipole_Debye	2.38099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	295.57
PM7_COSMO_Volue_cubic_ang	323.59
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.7731675011921793
OPENEYE_Name	4-(2-methoxyethyl)-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)CCOC
Canonical_SMILES	COCCc1c(=O)on(c1C)C(=O)N1CCCCC1
InChI	1/C13H20N2O4/c1-10-11(6-9-18-2)12(16)19-15(10)13(17)14-7-4-3-5-8-14/h3-9H2,1-2H3
InChI_3D	1S/C13H20N2O4/c1-10-11(6-9-18-2)12(16)19-15(10)13(17)14-7-4-3-5-8-14/h3-9H2,1-2H3
AuxInfo	1/0/N:10,11,5,6,7,12,8,9,13,2,1,3,4,15,14,16,17,19,18/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;s1;s12;s2s4;s4s8s9;d3;d4;s3s14;s11s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/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;3.5777,8.3703,0;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;.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;3.1209,8.5736,0;4.0345,8.167,0;3.781,8.8271,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;
Duplicates	CHEMBL109182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109182.sdf