CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109208_s0 (9880)

Formula C₁₅H₂₁NO₅

MW 295.33

InChIKey RDRNNJUYAZRIDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.1319

PSA 72.91

MR 79.098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.53471

PM7_Total_Energy_ev -3788.39213

PM7_Electronic_Energy_ev -27860.84987

PM7_Dipole_Debye 5.52864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 314.18

PM7_COSMO_Volue_cubic_ang 352.99

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.7865459866220736

OPENEYE_Name ethyl (2~{S})-1-[2-(3,4-dihydro-2~{H}-pyran-6-yl)-2-oxo-acetyl]piperidine-2-carboxylate

SMILES C1=C(OCCC1)C(=O)C(=O)N2CCCCC2C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1=CCCCO1

InChI 1/C15H21NO5/c1-2-20-15(19)11-7-3-5-9-16(11)14(18)13(17)12-8-4-6-10-21-12/h8,11H,2-7,9-10H2,1H3

InChI_3D 1S/C15H21NO5/c1-2-20-15(19)11-7-3-5-9-16(11)14(18)13(17)12-8-4-6-10-21-12/h8,11H,2-7,9-10H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:14,15,8,6,9,7,10,1,11,12,13,2,3,4,5,16,17,18,19,21,20/rA:42cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s1;s6;;s8;s8;s9;s7;s5s10;;s14;s4s11s13;d3;d4;d5;s2s12;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:-1.738,5.0104,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-1.7381,6.0105,0;-.875,6.5155,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.003,6.0155,0;.8675,1.5027,0;4.8994,-.0961,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;.0059,5.0104,0;2.9305,.2551,0;-2.1707,4.7598,0;-1.9109,6.4796,0;-2.2303,5.9227,0;-.5551,6.8998,0;-1.1982,6.897,0;.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;.49,5.9321,0;.1657,6.4862,0;1.0404,1.9719,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL109208_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.sdf

Formula	C₁₅H₂₁NO₅
MW	295.33
InChIKey	RDRNNJUYAZRIDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.1319
PSA	72.91
MR	79.098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.53471
PM7_Total_Energy_ev	-3788.39213
PM7_Electronic_Energy_ev	-27860.84987
PM7_Dipole_Debye	5.52864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	314.18
PM7_COSMO_Volue_cubic_ang	352.99
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.7865459866220736
OPENEYE_Name	ethyl (2~{S})-1-[2-(3,4-dihydro-2~{H}-pyran-6-yl)-2-oxo-acetyl]piperidine-2-carboxylate
SMILES	C1=C(OCCC1)C(=O)C(=O)N2CCCCC2C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1=CCCCO1
InChI	1/C15H21NO5/c1-2-20-15(19)11-7-3-5-9-16(11)14(18)13(17)12-8-4-6-10-21-12/h8,11H,2-7,9-10H2,1H3
InChI_3D	1S/C15H21NO5/c1-2-20-15(19)11-7-3-5-9-16(11)14(18)13(17)12-8-4-6-10-21-12/h8,11H,2-7,9-10H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:14,15,8,6,9,7,10,1,11,12,13,2,3,4,5,16,17,18,19,21,20/rA:42cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s1;s6;;s8;s8;s9;s7;s5s10;;s14;s4s11s13;d3;d4;d5;s2s12;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:-1.738,5.0104,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-1.7381,6.0105,0;-.875,6.5155,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.003,6.0155,0;.8675,1.5027,0;4.8994,-.0961,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;.0059,5.0104,0;2.9305,.2551,0;-2.1707,4.7598,0;-1.9109,6.4796,0;-2.2303,5.9227,0;-.5551,6.8998,0;-1.1982,6.897,0;.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;.49,5.9321,0;.1657,6.4862,0;1.0404,1.9719,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL109208_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109208_s0.sdf