CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190769 (2533029)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey LMVMLUUHDODVAV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.5926

PSA 57.61

MR 79.3848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.07991

PM7_Total_Energy_ev -3265.90437

PM7_Electronic_Energy_ev -22797.00727

PM7_Dipole_Debye 3.85729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 298.08

PM7_COSMO_Volue_cubic_ang 332.25

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.446835095836087

OPENEYE_Name 1-but-2-ynoyl-4-phenyl-piperidine-4-carboxylic acid

SMILES C(#CC)C(=O)N1CCC(CC1)(c2ccccc2)C(=O)O

Canonical_SMILES CC#CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1

InChI 1/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)

AuxInfo 1/1/N:16,2,3,4,5,1,6,7,11,12,13,14,8,9,10,15,17,18,19,20/E:(4,5)(7,8)(9,10)(11,12)(19,20)/F:16,2,3,4,5,1,6,7,11,12,13,14,8,9,10,15,17,18,20,19/E:(4,5)(7,8)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s1;;;;s11;s12;s8s10s11s12;s2;s9s13s14;d9;d10;s10;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;/rC:-.866,3.5104,0;-1.7321,4.0104,0;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;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,4.5104,0;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-2.4296,-1.5523,0;

Duplicates CHEMBL5190769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	LMVMLUUHDODVAV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.5926
PSA	57.61
MR	79.3848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.07991
PM7_Total_Energy_ev	-3265.90437
PM7_Electronic_Energy_ev	-22797.00727
PM7_Dipole_Debye	3.85729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	298.08
PM7_COSMO_Volue_cubic_ang	332.25
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.446835095836087
OPENEYE_Name	1-but-2-ynoyl-4-phenyl-piperidine-4-carboxylic acid
SMILES	C(#CC)C(=O)N1CCC(CC1)(c2ccccc2)C(=O)O
Canonical_SMILES	CC#CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI	1/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)
AuxInfo	1/1/N:16,2,3,4,5,1,6,7,11,12,13,14,8,9,10,15,17,18,19,20/E:(4,5)(7,8)(9,10)(11,12)(19,20)/F:16,2,3,4,5,1,6,7,11,12,13,14,8,9,10,15,17,18,20,19/E:(4,5)(7,8)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s1;;;;s11;s12;s8s10s11s12;s2;s9s13s14;d9;d10;s10;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;/rC:-.866,3.5104,0;-1.7321,4.0104,0;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;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,4.5104,0;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-2.4296,-1.5523,0;
Duplicates	CHEMBL5190769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190769.sdf