CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108385_s0 (8959)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey KDJAKBJRDJBEOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

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 2.14

logP 1.6803

PSA 63.68

MR 85.86

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.84418

PM7_Total_Energy_ev -3739.20345

PM7_Electronic_Energy_ev -28847.81638

PM7_Dipole_Debye 4.89898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 313.57

PM7_COSMO_Volue_cubic_ang 381.79

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.5552532325224635

OPENEYE_Name ethyl (2~{R})-1-(2-oxo-3-phenyl-propanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CC(=O)C(=O)N2CCCCC2C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)Cc1ccccc1

InChI 1/C17H21NO4/c1-2-22-17(21)14-10-6-7-11-18(14)16(20)15(19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3

InChI_3D 1S/C17H21NO4/c1-2-22-17(21)14-10-6-7-11-18(14)16(20)15(19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:15,17,1,2,3,10,11,4,5,12,13,16,6,14,7,8,9,18,19,20,21,22/E:(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;s6s7;s15;s8s13s14;d7;d8;d9;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.866,7.5208,0;-1.7335,7.0233,0;.0015,7.0233,0;-1.7335,6.0181,0;.0015,6.0181,0;-.866,5.5104,0;-.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;4.8994,-.0961,0;-.866,4.5104,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;-.866,8.0208,0;-2.1662,7.2739,0;.4341,7.2739,0;-2.1673,5.7694,0;.4352,5.7694,0;.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;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.366,4.5104,0;-.366,4.5104,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL108385_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	KDJAKBJRDJBEOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
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	2.14
logP	1.6803
PSA	63.68
MR	85.86
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.84418
PM7_Total_Energy_ev	-3739.20345
PM7_Electronic_Energy_ev	-28847.81638
PM7_Dipole_Debye	4.89898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	313.57
PM7_COSMO_Volue_cubic_ang	381.79
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.5552532325224635
OPENEYE_Name	ethyl (2~{R})-1-(2-oxo-3-phenyl-propanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CC(=O)C(=O)N2CCCCC2C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)Cc1ccccc1
InChI	1/C17H21NO4/c1-2-22-17(21)14-10-6-7-11-18(14)16(20)15(19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChI_3D	1S/C17H21NO4/c1-2-22-17(21)14-10-6-7-11-18(14)16(20)15(19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:15,17,1,2,3,10,11,4,5,12,13,16,6,14,7,8,9,18,19,20,21,22/E:(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;s6s7;s15;s8s13s14;d7;d8;d9;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.866,7.5208,0;-1.7335,7.0233,0;.0015,7.0233,0;-1.7335,6.0181,0;.0015,6.0181,0;-.866,5.5104,0;-.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;4.8994,-.0961,0;-.866,4.5104,0;3.9149,.0795,0;0,2.0104,0;-1.7321,3.0104,0;.866,3.5104,0;3.2346,1.9602,0;2.9305,.2551,0;-.866,8.0208,0;-2.1662,7.2739,0;.4341,7.2739,0;-2.1673,5.7694,0;.4352,5.7694,0;.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;4.8116,-.5883,0;4.9872,.3961,0;5.3916,-.1839,0;-1.366,4.5104,0;-.366,4.5104,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL108385_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108385_s0.sdf