CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197694_p0 (2540594)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey UPZNRKOZCRRSEH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.5721

PSA 32.34

MR 86.7027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.51844

PM7_Total_Energy_ev -3079.43828

PM7_Electronic_Energy_ev -22263.7889

PM7_Dipole_Debye 2.60845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 333.75

PM7_COSMO_Volue_cubic_ang 368.01

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.135536008465851

OPENEYE_Name ~{N}-[[1-(2-phenylethyl)-4-piperidyl]methyl]prop-2-enamide

SMILES c1ccc(cc1)CCN2CCC(CC2)CNC(=O)C=C

Canonical_SMILES C=CC(=O)NCC1CCN(CC1)CCc1ccccc1

InChI 1/C17H24N2O/c1-2-17(20)18-14-16-9-12-19(13-10-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H,18,20)/f/h18H

InChI_3D 1S/C17H24N2O/c1-2-17(20)18-14-16-9-12-19(13-10-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H,18,20)

AuxInfo 1/1/N:7,8,1,2,3,4,5,15,10,11,17,12,13,16,6,14,9,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s10;s11;s10s11;s6;s14;s15;s12s13s17;s9s16;d9;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;0,5.0104,0;1.7218,-4.7537,0;2.0647,-3.8144,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;.4377,-3.2204,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;2.0428,-5.1371,0;1.2293,-4.8401,0;2.5572,-3.728,0;-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;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;2.2581,-2.022,0;

Duplicates CHEMBL5197694_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	UPZNRKOZCRRSEH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.5721
PSA	32.34
MR	86.7027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.51844
PM7_Total_Energy_ev	-3079.43828
PM7_Electronic_Energy_ev	-22263.7889
PM7_Dipole_Debye	2.60845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	333.75
PM7_COSMO_Volue_cubic_ang	368.01
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.135536008465851
OPENEYE_Name	~{N}-[[1-(2-phenylethyl)-4-piperidyl]methyl]prop-2-enamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)CNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCC1CCN(CC1)CCc1ccccc1
InChI	1/C17H24N2O/c1-2-17(20)18-14-16-9-12-19(13-10-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H,18,20)/f/h18H
InChI_3D	1S/C17H24N2O/c1-2-17(20)18-14-16-9-12-19(13-10-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H,18,20)
AuxInfo	1/1/N:7,8,1,2,3,4,5,15,10,11,17,12,13,16,6,14,9,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s10;s11;s10s11;s6;s14;s15;s12s13s17;s9s16;d9;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;0,5.0104,0;1.7218,-4.7537,0;2.0647,-3.8144,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;.4377,-3.2204,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;2.0428,-5.1371,0;1.2293,-4.8401,0;2.5572,-3.728,0;-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;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;2.2581,-2.022,0;
Duplicates	CHEMBL5197694_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p0.sdf