CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197694_p7 (2540595)

Formula C₁₇H₂₅N₂O

MW 273.4

InChIKey UPZNRKOZCRRSEH-FJTSRLTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.7863

PSA 33.54

MR 87.6654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.07064

PM7_Total_Energy_ev -3086.91856

PM7_Electronic_Energy_ev -22759.31845

PM7_Dipole_Debye 4.72318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 334.52

PM7_COSMO_Volue_cubic_ang 369.79

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -7.979

PM7_Electronigativity_ev 7.979

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 7.24942393532225

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)CNC(=O)C=C

Canonical_SMILES C=CC(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC17H25N2O/h18-19H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-2.4161,4.8783,0;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;;-1.7718,4.1135,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;.4377,-3.2204,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5197694_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.sdf

Formula	C₁₇H₂₅N₂O
MW	273.4
InChIKey	UPZNRKOZCRRSEH-FJTSRLTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.7863
PSA	33.54
MR	87.6654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.07064
PM7_Total_Energy_ev	-3086.91856
PM7_Electronic_Energy_ev	-22759.31845
PM7_Dipole_Debye	4.72318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	334.52
PM7_COSMO_Volue_cubic_ang	369.79
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-7.979
PM7_Electronigativity_ev	7.979
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	7.24942393532225
OPENEYE_Name	~{N}-[[1-(2-phenylethyl)piperidin-1-ium-4-yl]methyl]prop-2-enamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)CNC(=O)C=C
Canonical_SMILES	C=CC(=O)NC[C@@H]1CC[N@H+](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)/p+1/fC17H25N2O/h18-19H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-2.4161,4.8783,0;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;;-1.7718,4.1135,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;.4377,-3.2204,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5197694_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197694_p7.sdf