CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191371 (2533686)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey VKHKGRSKIXLLON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.2338

PSA 46.61

MR 85.069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.31828

PM7_Total_Energy_ev -3443.39196

PM7_Electronic_Energy_ev -25871.37321

PM7_Dipole_Debye 3.02641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 317.9

PM7_COSMO_Volue_cubic_ang 363.1

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.3406718149895753

OPENEYE_Name ethyl 4-phenyl-1-prop-2-enoyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)OCC

Canonical_SMILES CCOC(=O)C1(CCN(CC1)C(=O)C=C)c1ccccc1

InChI 1/C17H21NO3/c1-3-15(19)18-12-10-17(11-13-18,16(20)21-4-2)14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3

InChI_3D 1S/C17H21NO3/c1-3-15(19)18-12-10-17(11-13-18,16(20)21-4-2)14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3

AuxInfo 1/0/N:7,16,8,17,1,2,3,4,5,11,12,13,14,6,9,10,15,18,19,20,21/E:(6,7)(8,9)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;;s11;s12;s6s10s11s12;;s16;s9s13s14;d9;d10;s10s17;s1;s2;s3;s4;s5;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.4227,-3.0477,0;0,2.0104,0;.866,3.5104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-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;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;

Duplicates CHEMBL5191371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	VKHKGRSKIXLLON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.2338
PSA	46.61
MR	85.069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.31828
PM7_Total_Energy_ev	-3443.39196
PM7_Electronic_Energy_ev	-25871.37321
PM7_Dipole_Debye	3.02641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	317.9
PM7_COSMO_Volue_cubic_ang	363.1
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.3406718149895753
OPENEYE_Name	ethyl 4-phenyl-1-prop-2-enoyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1(CCN(CC1)C(=O)C=C)c1ccccc1
InChI	1/C17H21NO3/c1-3-15(19)18-12-10-17(11-13-18,16(20)21-4-2)14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
InChI_3D	1S/C17H21NO3/c1-3-15(19)18-12-10-17(11-13-18,16(20)21-4-2)14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
AuxInfo	1/0/N:7,16,8,17,1,2,3,4,5,11,12,13,14,6,9,10,15,18,19,20,21/E:(6,7)(8,9)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;;s11;s12;s6s10s11s12;;s16;s9s13s14;d9;d10;s10s17;s1;s2;s3;s4;s5;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.4227,-3.0477,0;0,2.0104,0;.866,3.5104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-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;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;
Duplicates	CHEMBL5191371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191371.sdf