CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186593_m1 (2528451)

Formula C₂₆H₃₂N₃

MW 386.56

InChIKey WHTUDZVIGWMRTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.53

logP 5.202

PSA 10.36

MR 131.372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.93828

PM7_Total_Energy_ev -4177.14604

PM7_Electronic_Energy_ev -37656.1946

PM7_Dipole_Debye 5.77257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -4.717

PM7_COSMO_Area_square_ang 441.16

PM7_COSMO_Volue_cubic_ang 510.08

PM7_Electron_Affinity_ev 4.717

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 5.162

PM7_Global_Hardness_ev 2.581

PM7_Global_Softness_ev 0.38744672607516467

PM7_Chemical_Potential_ev -7.298

PM7_Electronigativity_ev 7.298

PM7_Back_Donation_Energy_ev -0.64525

PM7_Electrophilicity_ev 10.317862068965518

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(~{E})-2-[1-methyl-2-(4-methyl-1-piperidyl)quinolin-1-ium-4-yl]vinyl]aniline

SMILES c1ccc2c(c1)c(cc([n+]2C)N3CCC(CC3)C)C=Cc4ccc(cc4)N(C)C

Canonical_SMILES C[C@@H]1CCN(CC1)c1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2

InChI 1/C26H32N3/c1-20-15-17-29(18-16-20)26-19-22(24-7-5-6-8-25(24)28(26)4)12-9-21-10-13-23(14-11-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1

InChI_3D 1S/C26H32N3/c1-20-15-17-29(18-16-20)26-19-22(24-7-5-6-8-25(24)28(26)4)12-9-21-10-13-23(14-11-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1

AuxInfo 1/0/N:23,25,26,24,1,2,3,6,16,4,5,17,7,8,18,19,20,21,9,22,11,12,14,10,13,15,29,27,28/E:(2,3)(10,11)(13,14)(15,16)(17,18)/CRV:28+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;s18;s19;s18s19;s22;;;;s13d15s24;s15s20s21;s14s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;.8707,1.5185,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4805,-.0073,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.5983,-1.5053,0;5.238,2.9998,0;6.0974,1.4926,0;4.3648,2.5019,0;5.2242,.9947,0;6.0999,2.4927,0;7.8219,2.1813,0;2.6176,3.2625,0;4.3024,-6.5253,0;2.5704,-6.5156,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;.8707,2.0185,0;4.7474,-4.7687,0;2.145,-4.7542,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;5.5621,3.3805,0;4.919,3.3848,0;6.2664,1.0221,0;6.5901,1.5778,0;4.1972,2.9729,0;3.8716,2.4196,0;4.9023,.6121,0;5.5443,.6106,0;6.2738,2.9614,0;7.733,1.6892,0;7.9109,2.6733,0;8.314,2.0923,0;2.1176,3.2639,0;3.1176,3.261,0;2.6191,3.7625,0;4.5548,-6.0937,0;4.05,-6.9569,0;4.734,-6.7777,0;2.818,-6.95,0;2.3228,-6.0812,0;2.136,-6.7632,0;

Duplicates CHEMBL5186593_m1;CHEMBL5221782

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.sdf

Formula	C₂₆H₃₂N₃
MW	386.56
InChIKey	WHTUDZVIGWMRTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.53
logP	5.202
PSA	10.36
MR	131.372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.93828
PM7_Total_Energy_ev	-4177.14604
PM7_Electronic_Energy_ev	-37656.1946
PM7_Dipole_Debye	5.77257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-4.717
PM7_COSMO_Area_square_ang	441.16
PM7_COSMO_Volue_cubic_ang	510.08
PM7_Electron_Affinity_ev	4.717
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	5.162
PM7_Global_Hardness_ev	2.581
PM7_Global_Softness_ev	0.38744672607516467
PM7_Chemical_Potential_ev	-7.298
PM7_Electronigativity_ev	7.298
PM7_Back_Donation_Energy_ev	-0.64525
PM7_Electrophilicity_ev	10.317862068965518
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(~{E})-2-[1-methyl-2-(4-methyl-1-piperidyl)quinolin-1-ium-4-yl]vinyl]aniline
SMILES	c1ccc2c(c1)c(cc([n+]2C)N3CCC(CC3)C)C=Cc4ccc(cc4)N(C)C
Canonical_SMILES	C[C@@H]1CCN(CC1)c1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2
InChI	1/C26H32N3/c1-20-15-17-29(18-16-20)26-19-22(24-7-5-6-8-25(24)28(26)4)12-9-21-10-13-23(14-11-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1
InChI_3D	1S/C26H32N3/c1-20-15-17-29(18-16-20)26-19-22(24-7-5-6-8-25(24)28(26)4)12-9-21-10-13-23(14-11-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1
AuxInfo	1/0/N:23,25,26,24,1,2,3,6,16,4,5,17,7,8,18,19,20,21,9,22,11,12,14,10,13,15,29,27,28/E:(2,3)(10,11)(13,14)(15,16)(17,18)/CRV:28+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;s18;s19;s18s19;s22;;;;s13d15s24;s15s20s21;s14s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;.8707,1.5185,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4805,-.0073,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.5983,-1.5053,0;5.238,2.9998,0;6.0974,1.4926,0;4.3648,2.5019,0;5.2242,.9947,0;6.0999,2.4927,0;7.8219,2.1813,0;2.6176,3.2625,0;4.3024,-6.5253,0;2.5704,-6.5156,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;.8707,2.0185,0;4.7474,-4.7687,0;2.145,-4.7542,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;5.5621,3.3805,0;4.919,3.3848,0;6.2664,1.0221,0;6.5901,1.5778,0;4.1972,2.9729,0;3.8716,2.4196,0;4.9023,.6121,0;5.5443,.6106,0;6.2738,2.9614,0;7.733,1.6892,0;7.9109,2.6733,0;8.314,2.0923,0;2.1176,3.2639,0;3.1176,3.261,0;2.6191,3.7625,0;4.5548,-6.0937,0;4.05,-6.9569,0;4.734,-6.7777,0;2.818,-6.95,0;2.3228,-6.0812,0;2.136,-6.7632,0;
Duplicates	CHEMBL5186593_m1;CHEMBL5221782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186593_m1.sdf