CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107759_s0 (8298)

Formula C₂₁H₂₉NO₄

MW 359.46

InChIKey LLXBJPLPRPPAGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

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 3.63

logP 3.0966

PSA 63.68

MR 104.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.13311

PM7_Total_Energy_ev -4339.00265

PM7_Electronic_Energy_ev -38347.62378

PM7_Dipole_Debye 3.94137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 357.77

PM7_COSMO_Volue_cubic_ang 471.34

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 2.2573708860759494

OPENEYE_Name 2-phenylethyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCc1ccccc1)(C)C

InChI 1/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-9-8-12-17(22)20(25)26-15-13-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3

InChI_3D 1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-9-8-12-17(22)20(25)26-15-13-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:15,16,17,19,1,2,3,10,11,4,5,12,18,13,20,6,14,7,8,9,21,22,23,24,25,26/E:(2,3)(6,7)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;s6;s15;s18;s7s16s17s19;s8s13s14;d7;d8;d9;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:7.863,-.6247,0;7.5256,.3167,0;7.221,-1.3914,0;6.536,.4932,0;6.2314,-1.2149,0;5.8839,-.2717,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.8994,-.0961,0;-.866,6.2604,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;8.3553,-.7125,0;7.8483,.6986,0;7.3917,-1.8613,0;6.3673,.9639,0;5.9104,-1.5982,0;.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;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.9872,.3961,0;4.8116,-.5883,0;-.366,6.2604,0;-1.366,6.2604,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL107759_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.sdf

Formula	C₂₁H₂₉NO₄
MW	359.46
InChIKey	LLXBJPLPRPPAGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
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	3.63
logP	3.0966
PSA	63.68
MR	104.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.13311
PM7_Total_Energy_ev	-4339.00265
PM7_Electronic_Energy_ev	-38347.62378
PM7_Dipole_Debye	3.94137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	357.77
PM7_COSMO_Volue_cubic_ang	471.34
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	2.2573708860759494
OPENEYE_Name	2-phenylethyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCc1ccccc1)(C)C
InChI	1/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-9-8-12-17(22)20(25)26-15-13-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3
InChI_3D	1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-9-8-12-17(22)20(25)26-15-13-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:15,16,17,19,1,2,3,10,11,4,5,12,18,13,20,6,14,7,8,9,21,22,23,24,25,26/E:(2,3)(6,7)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;s6;s15;s18;s7s16s17s19;s8s13s14;d7;d8;d9;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:7.863,-.6247,0;7.5256,.3167,0;7.221,-1.3914,0;6.536,.4932,0;6.2314,-1.2149,0;5.8839,-.2717,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.8994,-.0961,0;-.866,6.2604,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;8.3553,-.7125,0;7.8483,.6986,0;7.3917,-1.8613,0;6.3673,.9639,0;5.9104,-1.5982,0;.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;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.9872,.3961,0;4.8116,-.5883,0;-.366,6.2604,0;-1.366,6.2604,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL107759_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107759_s0.sdf