CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106706 (7101)

Formula C₁₆H₂₅NO₅

MW 311.38

InChIKey AHZFTGSSQMKODQ-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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.3968

PSA 72.91

MR 84.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.58185

PM7_Total_Energy_ev -3965.79553

PM7_Electronic_Energy_ev -31172.33911

PM7_Dipole_Debye 3.4088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 327.4

PM7_COSMO_Volue_cubic_ang 386.43

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.5113105718585405

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

SMILES C(=O)(C(=O)N1CCCC1C(=O)OCC)C2(CCCCC2)OC

Canonical_SMILES CCOC(=O)[C@@H]1CCCN1C(=O)C(=O)C1(OC)CCCCC1

InChI 1/C16H25NO5/c1-3-22-15(20)12-8-7-11-17(12)14(19)13(18)16(21-2)9-5-4-6-10-16/h12H,3-11H2,1-2H3

InChI_3D 1S/C16H25NO5/c1-3-22-15(20)12-8-7-11-17(12)14(19)13(18)16(21-2)9-5-4-6-10-16/h12H,3-11H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:14,15,16,4,5,6,7,8,9,10,11,12,1,2,3,13,17,18,19,20,22,21/E:(5,6)(9,10)/rA:47cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s5;s6;s7;s3s8;s1s9s10;;;s14;s2s11s12;d1;d2;d3;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:1.3634,3.7939,0;.4981,3.2926,0;1.8142,1.8173,0;.0631,7.0794,0;-.2784,6.1395,0;1.0468,7.2594,0;;1.0015,0,0;.3704,5.3718,0;1.6956,6.4916,0;-.3065,.9518,0;1.3133,.9518,0;1.3607,5.5439,0;3.8124,.0831,0;4.0715,5.0812,0;3.3133,.9497,0;.5008,1.5426,0;2.2302,3.2952,0;-.3687,3.7913,0;1.3151,2.6838,0;2.8142,1.8162,0;3.0858,5.2495,0;.0608,7.5794,0;-.4295,7.165,0;-.7118,6.3888,0;-.5988,5.7557,0;1.4787,7.5113,0;.8732,7.7283,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0622,5.1211,0;.5412,4.9018,0;2.1305,6.2449,0;2.0149,6.8764,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2457,.3327,0;3.3791,-.1664,0;4.0619,-.3502,0;3.9874,4.5883,0;4.1556,5.5741,0;4.5644,4.9971,0;2.88,.7001,0;3.7466,1.1992,0;

Duplicates CHEMBL106706;CHEMBL320960

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.sdf

Formula	C₁₆H₂₅NO₅
MW	311.38
InChIKey	AHZFTGSSQMKODQ-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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.3968
PSA	72.91
MR	84.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.58185
PM7_Total_Energy_ev	-3965.79553
PM7_Electronic_Energy_ev	-31172.33911
PM7_Dipole_Debye	3.4088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	327.4
PM7_COSMO_Volue_cubic_ang	386.43
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.5113105718585405
OPENEYE_Name	ethyl (2~{S})-1-[2-(1-methoxycyclohexyl)-2-oxo-acetyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCC1C(=O)OCC)C2(CCCCC2)OC
Canonical_SMILES	CCOC(=O)[C@@H]1CCCN1C(=O)C(=O)C1(OC)CCCCC1
InChI	1/C16H25NO5/c1-3-22-15(20)12-8-7-11-17(12)14(19)13(18)16(21-2)9-5-4-6-10-16/h12H,3-11H2,1-2H3
InChI_3D	1S/C16H25NO5/c1-3-22-15(20)12-8-7-11-17(12)14(19)13(18)16(21-2)9-5-4-6-10-16/h12H,3-11H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:14,15,16,4,5,6,7,8,9,10,11,12,1,2,3,13,17,18,19,20,22,21/E:(5,6)(9,10)/rA:47cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;;s7;s5;s6;s7;s3s8;s1s9s10;;;s14;s2s11s12;d1;d2;d3;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:1.3634,3.7939,0;.4981,3.2926,0;1.8142,1.8173,0;.0631,7.0794,0;-.2784,6.1395,0;1.0468,7.2594,0;;1.0015,0,0;.3704,5.3718,0;1.6956,6.4916,0;-.3065,.9518,0;1.3133,.9518,0;1.3607,5.5439,0;3.8124,.0831,0;4.0715,5.0812,0;3.3133,.9497,0;.5008,1.5426,0;2.2302,3.2952,0;-.3687,3.7913,0;1.3151,2.6838,0;2.8142,1.8162,0;3.0858,5.2495,0;.0608,7.5794,0;-.4295,7.165,0;-.7118,6.3888,0;-.5988,5.7557,0;1.4787,7.5113,0;.8732,7.7283,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0622,5.1211,0;.5412,4.9018,0;2.1305,6.2449,0;2.0149,6.8764,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2457,.3327,0;3.3791,-.1664,0;4.0619,-.3502,0;3.9874,4.5883,0;4.1556,5.5741,0;4.5644,4.9971,0;2.88,.7001,0;3.7466,1.1992,0;
Duplicates	CHEMBL106706;CHEMBL320960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106706.sdf