CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105809_s0 (6050)

Formula C₁₅H₂₁NO₄

MW 279.34

InChIKey ZQEIXNIJLIKNTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.8443

PSA 55.84

MR 77.186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.03397

PM7_Total_Energy_ev -3493.13999

PM7_Electronic_Energy_ev -25890.82771

PM7_Dipole_Debye 4.48932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 301.82

PM7_COSMO_Volue_cubic_ang 352.3

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.5058057803784317

OPENEYE_Name methyl (2~{R})-2-(~{N}-(2-methoxyacetyl)-2,6-dimethyl-anilino)propanoate

SMILES c1cc(c(c(c1)C)N(C(=O)COC)C(C(=O)OC)C)C

Canonical_SMILES COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C

InChI 1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3

InChI_3D 1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1

AuxInfo 1/0/N:9,10,11,13,12,1,2,3,14,4,5,15,7,6,8,16,17,18,20,19/E:(1,2)(7,8)(10,11)/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;;;;s7;s8s11;s6s7s15;d7;d8;s8s12;s13s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.366,3.3944,0;-1.735,2.0001,0;2.3856,2.3732,0;-.366,5.1264,0;-2.866,4.2604,0;.866,7.2604,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-.866,2.5283,0;-2.366,3.3944,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-3.299,4.0104,0;-2.433,4.5104,0;-3.116,4.6934,0;1.366,7.2604,0;.366,7.2604,0;.866,7.7604,0;1.366,5.2604,0;.366,5.2604,0;-1.299,4.5104,0;

Duplicates CHEMBL105809_s0;CHEMBL1905521

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.sdf

Formula	C₁₅H₂₁NO₄
MW	279.34
InChIKey	ZQEIXNIJLIKNTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.8443
PSA	55.84
MR	77.186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.03397
PM7_Total_Energy_ev	-3493.13999
PM7_Electronic_Energy_ev	-25890.82771
PM7_Dipole_Debye	4.48932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	301.82
PM7_COSMO_Volue_cubic_ang	352.3
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.5058057803784317
OPENEYE_Name	methyl (2~{R})-2-(~{N}-(2-methoxyacetyl)-2,6-dimethyl-anilino)propanoate
SMILES	c1cc(c(c(c1)C)N(C(=O)COC)C(C(=O)OC)C)C
Canonical_SMILES	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C
InChI	1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
InChI_3D	1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1
AuxInfo	1/0/N:9,10,11,13,12,1,2,3,14,4,5,15,7,6,8,16,17,18,20,19/E:(1,2)(7,8)(10,11)/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;;;;s7;s8s11;s6s7s15;d7;d8;s8s12;s13s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.366,3.3944,0;-1.735,2.0001,0;2.3856,2.3732,0;-.366,5.1264,0;-2.866,4.2604,0;.866,7.2604,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-.866,2.5283,0;-2.366,3.3944,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-3.299,4.0104,0;-2.433,4.5104,0;-3.116,4.6934,0;1.366,7.2604,0;.366,7.2604,0;.866,7.7604,0;1.366,5.2604,0;.366,5.2604,0;-1.299,4.5104,0;
Duplicates	CHEMBL105809_s0;CHEMBL1905521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105809_s0.sdf