CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107603_s0 (8121)

Formula C₁₁H₁₇NO₄

MW 227.26

InChIKey UGLHVWLPNYTJDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.4575

PSA 63.68

MR 61.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.82767

PM7_Total_Energy_ev -2948.58562

PM7_Electronic_Energy_ev -19000.64629

PM7_Dipole_Debye 4.24089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 256.51

PM7_COSMO_Volue_cubic_ang 279.18

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.5484769364664928

OPENEYE_Name ethyl (2~{R})-1-(2-oxopropanoyl)piperidine-2-carboxylate

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

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

InChI 1/C11H17NO4/c1-3-16-11(15)9-6-4-5-7-12(9)10(14)8(2)13/h9H,3-7H2,1-2H3

InChI_3D 1S/C11H17NO4/c1-3-16-11(15)9-6-4-5-7-12(9)10(14)8(2)13/h9H,3-7H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:10,9,11,4,5,6,7,1,8,2,3,12,13,14,15,16/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;s1;;s10;s2s7s8;d1;d2;d3;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,3.0104,0;4.8994,-.0961,0;3.9149,.0795,0;0,2.0104,0;-.866,4.5104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;.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;1.0404,1.9719,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL107603_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.sdf

Formula	C₁₁H₁₇NO₄
MW	227.26
InChIKey	UGLHVWLPNYTJDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.4575
PSA	63.68
MR	61.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.82767
PM7_Total_Energy_ev	-2948.58562
PM7_Electronic_Energy_ev	-19000.64629
PM7_Dipole_Debye	4.24089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	256.51
PM7_COSMO_Volue_cubic_ang	279.18
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.5484769364664928
OPENEYE_Name	ethyl (2~{R})-1-(2-oxopropanoyl)piperidine-2-carboxylate
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C
InChI	1/C11H17NO4/c1-3-16-11(15)9-6-4-5-7-12(9)10(14)8(2)13/h9H,3-7H2,1-2H3
InChI_3D	1S/C11H17NO4/c1-3-16-11(15)9-6-4-5-7-12(9)10(14)8(2)13/h9H,3-7H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:10,9,11,4,5,6,7,1,8,2,3,12,13,14,15,16/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;s1;;s10;s2s7s8;d1;d2;d3;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,3.0104,0;4.8994,-.0961,0;3.9149,.0795,0;0,2.0104,0;-.866,4.5104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;.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;1.0404,1.9719,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL107603_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107603_s0.sdf