CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108644_s0 (9264)

Formula C₁₅H₂₃NO₆

MW 313.35

InChIKey ZHZPGEYPQOWIHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.3267

PSA 93.14

MR 80.7718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.78638

PM7_Total_Energy_ev -4111.38076

PM7_Electronic_Energy_ev -31458.77194

PM7_Dipole_Debye 4.5961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 319.28

PM7_COSMO_Volue_cubic_ang 374.31

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.88002884182064

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

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OCC)C2(CCCCO2)O

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

InChI 1/C15H23NO6/c1-2-21-14(19)11-7-3-5-9-16(11)13(18)12(17)15(20)8-4-6-10-22-15/h11,20H,2-10H2,1H3

InChI_3D 1S/C15H23NO6/c1-2-21-14(19)11-7-3-5-9-16(11)13(18)12(17)15(20)8-4-6-10-22-15/h11,20H,2-10H2,1H3/t11-,15-/m0/s1

AuxInfo 1/0/N:14,15,4,5,6,7,8,9,10,11,12,1,2,3,13,16,17,18,19,21,22,20/rA:45cCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s5;s4;s5;s6;s7;s3s8;s1s9;;s14;s2s10s12;d1;d2;d3;s11s13;s13;s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s21;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.5715,6.2204,0;-.8675,.4975,0;.4145,6.0534,0;.8675,.4975,0;-1.2135,5.4536,0;-.8675,1.5027,0;.762,5.1102,0;.8675,1.5027,0;-.866,4.5104,0;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;.1235,4.3339,0;-2.5888,4.2031,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;1.36,.5838,0;1.0376,.0273,0;-1.6458,5.2023,0;-1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.1935,5.3628,0;1.0864,4.7297,0;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;-2.7589,3.7329,0;

Duplicates CHEMBL108644_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.sdf

Formula	C₁₅H₂₃NO₆
MW	313.35
InChIKey	ZHZPGEYPQOWIHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.3267
PSA	93.14
MR	80.7718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.78638
PM7_Total_Energy_ev	-4111.38076
PM7_Electronic_Energy_ev	-31458.77194
PM7_Dipole_Debye	4.5961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	319.28
PM7_COSMO_Volue_cubic_ang	374.31
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.88002884182064
OPENEYE_Name	ethyl (2~{S})-1-[2-[(2~{S})-2-hydroxytetrahydropyran-2-yl]-2-oxo-acetyl]piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)C2(CCCCO2)O
Canonical_SMILES	CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)CCCCO1
InChI	1/C15H23NO6/c1-2-21-14(19)11-7-3-5-9-16(11)13(18)12(17)15(20)8-4-6-10-22-15/h11,20H,2-10H2,1H3
InChI_3D	1S/C15H23NO6/c1-2-21-14(19)11-7-3-5-9-16(11)13(18)12(17)15(20)8-4-6-10-22-15/h11,20H,2-10H2,1H3/t11-,15-/m0/s1
AuxInfo	1/0/N:14,15,4,5,6,7,8,9,10,11,12,1,2,3,13,16,17,18,19,21,22,20/rA:45cCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s5;s4;s5;s6;s7;s3s8;s1s9;;s14;s2s10s12;d1;d2;d3;s11s13;s13;s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s21;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.5715,6.2204,0;-.8675,.4975,0;.4145,6.0534,0;.8675,.4975,0;-1.2135,5.4536,0;-.8675,1.5027,0;.762,5.1102,0;.8675,1.5027,0;-.866,4.5104,0;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;.1235,4.3339,0;-2.5888,4.2031,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;1.36,.5838,0;1.0376,.0273,0;-1.6458,5.2023,0;-1.5357,5.836,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.1935,5.3628,0;1.0864,4.7297,0;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;-2.7589,3.7329,0;
Duplicates	CHEMBL108644_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108644_s0.sdf