CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108751_s0 (9372)

Formula C₁₆H₂₅NO₆

MW 327.38

InChIKey LCIREBBOZGXFTP-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 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.8383

PSA 82.14

MR 85.502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.10203

PM7_Total_Energy_ev -4260.96266

PM7_Electronic_Energy_ev -33681.75034

PM7_Dipole_Debye 3.71182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 334.55

PM7_COSMO_Volue_cubic_ang 401.03

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.56839666953621

OPENEYE_Name ethyl (3~{S})-1-[2-[(2~{S})-2-methoxytetrahydropyran-2-yl]-2-oxo-acetyl]piperidine-3-carboxylate

SMILES C(=O)(C(=O)N1CCCC(C1)C(=O)OCC)C2(CCCCO2)OC

Canonical_SMILES CCOC(=O)[C@H]1CCCN(C1)C(=O)C(=O)[C@]1(OC)CCCCO1

InChI 1/C16H25NO6/c1-3-22-15(20)12-7-6-9-17(11-12)14(19)13(18)16(21-2)8-4-5-10-23-16/h12H,3-11H2,1-2H3

InChI_3D 1S/C16H25NO6/c1-3-22-15(20)12-7-6-9-17(11-12)14(19)13(18)16(21-2)8-4-5-10-23-16/h12H,3-11H2,1-2H3/t12-,16-/m0/s1

AuxInfo 1/0/N:14,15,16,4,6,5,7,8,9,11,10,12,1,2,3,13,17,18,19,20,23,22,21/rA:48cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s5;s4;s5;;s6;s3s7s10;s1s8;;;s14;s2s9s10;d1;d2;d3;s11s13;s3s16;s13s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.866,3.5104,0;0,3.0104,0;1.8525,.6702,0;-.5715,6.2204,0;-.8675,.4975,0;.4145,6.0534,0;;-1.2135,5.4536,0;-.8675,1.5027,0;.8675,1.5027,0;.762,5.1102,0;.8675,.4975,0;-.866,4.5104,0;3.0077,2.7672,0;-3.5733,4.0275,0;3.1804,1.7823,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;2.4945,-.0965,0;.1235,4.3339,0;2.1954,1.6096,0;-2.5888,4.2031,0;-1.0053,6.4691,0;-.4028,6.691,0;-1.0376,.0273,0;-1.36,.5838,0;.4115,6.5534,0;.9065,6.1427,0;.321,-.3833,0;-.321,-.3833,0;-1.6458,5.2023,0;-1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1935,5.3628,0;1.0864,4.7297,0;1.0376,.0273,0;2.5152,2.6809,0;3.5002,2.8536,0;2.9213,3.2597,0;-3.4855,3.5353,0;-3.6611,4.5198,0;-4.0655,3.9397,0;3.2667,1.2898,0;3.6729,1.8686,0;

Duplicates CHEMBL108751_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.sdf

Formula	C₁₆H₂₅NO₆
MW	327.38
InChIKey	LCIREBBOZGXFTP-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	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.8383
PSA	82.14
MR	85.502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.10203
PM7_Total_Energy_ev	-4260.96266
PM7_Electronic_Energy_ev	-33681.75034
PM7_Dipole_Debye	3.71182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	334.55
PM7_COSMO_Volue_cubic_ang	401.03
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.56839666953621
OPENEYE_Name	ethyl (3~{S})-1-[2-[(2~{S})-2-methoxytetrahydropyran-2-yl]-2-oxo-acetyl]piperidine-3-carboxylate
SMILES	C(=O)(C(=O)N1CCCC(C1)C(=O)OCC)C2(CCCCO2)OC
Canonical_SMILES	CCOC(=O)[C@H]1CCCN(C1)C(=O)C(=O)[C@]1(OC)CCCCO1
InChI	1/C16H25NO6/c1-3-22-15(20)12-7-6-9-17(11-12)14(19)13(18)16(21-2)8-4-5-10-23-16/h12H,3-11H2,1-2H3
InChI_3D	1S/C16H25NO6/c1-3-22-15(20)12-7-6-9-17(11-12)14(19)13(18)16(21-2)8-4-5-10-23-16/h12H,3-11H2,1-2H3/t12-,16-/m0/s1
AuxInfo	1/0/N:14,15,16,4,6,5,7,8,9,11,10,12,1,2,3,13,17,18,19,20,23,22,21/rA:48cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s5;s4;s5;;s6;s3s7s10;s1s8;;;s14;s2s9s10;d1;d2;d3;s11s13;s3s16;s13s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.866,3.5104,0;0,3.0104,0;1.8525,.6702,0;-.5715,6.2204,0;-.8675,.4975,0;.4145,6.0534,0;;-1.2135,5.4536,0;-.8675,1.5027,0;.8675,1.5027,0;.762,5.1102,0;.8675,.4975,0;-.866,4.5104,0;3.0077,2.7672,0;-3.5733,4.0275,0;3.1804,1.7823,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;2.4945,-.0965,0;.1235,4.3339,0;2.1954,1.6096,0;-2.5888,4.2031,0;-1.0053,6.4691,0;-.4028,6.691,0;-1.0376,.0273,0;-1.36,.5838,0;.4115,6.5534,0;.9065,6.1427,0;.321,-.3833,0;-.321,-.3833,0;-1.6458,5.2023,0;-1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1935,5.3628,0;1.0864,4.7297,0;1.0376,.0273,0;2.5152,2.6809,0;3.5002,2.8536,0;2.9213,3.2597,0;-3.4855,3.5353,0;-3.6611,4.5198,0;-4.0655,3.9397,0;3.2667,1.2898,0;3.6729,1.8686,0;
Duplicates	CHEMBL108751_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108751_s0.sdf