CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108192_s0 (8755)

Formula C₁₆H₂₅NO₅

MW 311.38

InChIKey BIZAQJIRMUXGHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.1328

PSA 83.91

MR 84.4938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.41214

PM7_Total_Energy_ev -3966.52121

PM7_Electronic_Energy_ev -31021.80228

PM7_Dipole_Debye 3.16749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 330.02

PM7_COSMO_Volue_cubic_ang 380.48

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.698314140745643

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

SMILES C(=O)(C(=O)N1CCCCC1C(=O)OCC)C2(CCCCC2)O

Canonical_SMILES CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(O)CCCCC1

InChI 1/C16H25NO5/c1-2-22-15(20)12-8-4-7-11-17(12)14(19)13(18)16(21)9-5-3-6-10-16/h12,21H,2-11H2,1H3

InChI_3D 1S/C16H25NO5/c1-2-22-15(20)12-8-4-7-11-17(12)14(19)13(18)16(21)9-5-3-6-10-16/h12,21H,2-11H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:15,16,4,7,5,6,8,9,10,11,12,13,1,2,3,14,17,18,19,20,21,22/E:(5,6)(9,10)/rA:47cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s7;s5;s6;s8;s3s9;s1s10s11;;s15;s2s12s13;d1;d2;d3;s14;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s21;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;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;.8586,4.9633,0;2.9305,.2551,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;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;1.1785,5.3476,0;

Duplicates CHEMBL108192_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.sdf

Formula	C₁₆H₂₅NO₅
MW	311.38
InChIKey	BIZAQJIRMUXGHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.1328
PSA	83.91
MR	84.4938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.41214
PM7_Total_Energy_ev	-3966.52121
PM7_Electronic_Energy_ev	-31021.80228
PM7_Dipole_Debye	3.16749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	330.02
PM7_COSMO_Volue_cubic_ang	380.48
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.698314140745643
OPENEYE_Name	ethyl (2~{S})-1-[2-(1-hydroxycyclohexyl)-2-oxo-acetyl]piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)C2(CCCCC2)O
Canonical_SMILES	CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(O)CCCCC1
InChI	1/C16H25NO5/c1-2-22-15(20)12-8-4-7-11-17(12)14(19)13(18)16(21)9-5-3-6-10-16/h12,21H,2-11H2,1H3
InChI_3D	1S/C16H25NO5/c1-2-22-15(20)12-8-4-7-11-17(12)14(19)13(18)16(21)9-5-3-6-10-16/h12,21H,2-11H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:15,16,4,7,5,6,8,9,10,11,12,13,1,2,3,14,17,18,19,20,21,22/E:(5,6)(9,10)/rA:47cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s7;s5;s6;s8;s3s9;s1s10s11;;s15;s2s12s13;d1;d2;d3;s14;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s21;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;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;.8586,4.9633,0;2.9305,.2551,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;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;1.1785,5.3476,0;
Duplicates	CHEMBL108192_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108192_s0.sdf