CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187794_m1 (2529728)

Formula C₂₅H₃₀N₃

MW 372.53

InChIKey LWVKZTNWAZTTEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

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 6.28

logP 4.956

PSA 10.36

MR 126.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.52759

PM7_Total_Energy_ev -4027.12918

PM7_Electronic_Energy_ev -35525.40211

PM7_Dipole_Debye 6.25259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -4.729

PM7_COSMO_Area_square_ang 421.26

PM7_COSMO_Volue_cubic_ang 487.3

PM7_Electron_Affinity_ev 4.729

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 5.156

PM7_Global_Hardness_ev 2.578

PM7_Global_Softness_ev 0.3878975950349108

PM7_Chemical_Potential_ev -7.307

PM7_Electronigativity_ev 7.307

PM7_Back_Donation_Energy_ev -0.6445

PM7_Electrophilicity_ev 10.35536249030256

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

SMILES c1ccc2c(c1)c(cc([n+]2C)N3CCCCC3)C=Cc4ccc(cc4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=C/c1cc(N2CCCCC2)[n+](c2c1cccc2)C)C

InChI 1/C25H30N3/c1-26(2)22-15-12-20(13-16-22)11-14-21-19-25(28-17-7-4-8-18-28)27(3)24-10-6-5-9-23(21)24/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3/q+1

InChI_3D 1S/C25H30N3/c1-26(2)22-15-12-20(13-16-22)11-14-21-19-25(28-17-7-4-8-18-28)27(3)24-10-6-5-9-23(21)24/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3/q+1

AuxInfo 1/0/N:24,25,23,18,1,2,19,20,3,6,16,4,5,17,7,8,21,22,9,11,12,14,10,13,15,28,26,27/E:(1,2)(7,8)(12,13)(15,16)(17,18)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;s18;s18;s19;s20;;;;s13d15s23;s15s21s22;s14s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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;6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;2.6125,1.5125,0;5.005,1.8683,0;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;6.9254,3.333,0;7.2434,2.7752,0;7.2416,1.9493,0;6.9179,1.3936,0;5.5705,3.7564,0;6.2136,3.752,0;6.1959,.9821,0;5.5538,.9837,0;4.5231,2.7911,0;4.8487,3.3445,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;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 CHEMBL5187794_m1;CHEMBL5221771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.sdf

Formula	C₂₅H₃₀N₃
MW	372.53
InChIKey	LWVKZTNWAZTTEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
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	6.28
logP	4.956
PSA	10.36
MR	126.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.52759
PM7_Total_Energy_ev	-4027.12918
PM7_Electronic_Energy_ev	-35525.40211
PM7_Dipole_Debye	6.25259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-4.729
PM7_COSMO_Area_square_ang	421.26
PM7_COSMO_Volue_cubic_ang	487.3
PM7_Electron_Affinity_ev	4.729
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	5.156
PM7_Global_Hardness_ev	2.578
PM7_Global_Softness_ev	0.3878975950349108
PM7_Chemical_Potential_ev	-7.307
PM7_Electronigativity_ev	7.307
PM7_Back_Donation_Energy_ev	-0.6445
PM7_Electrophilicity_ev	10.35536249030256
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(~{E})-2-[1-methyl-2-(1-piperidyl)quinolin-1-ium-4-yl]vinyl]aniline
SMILES	c1ccc2c(c1)c(cc([n+]2C)N3CCCCC3)C=Cc4ccc(cc4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=C/c1cc(N2CCCCC2)[n+](c2c1cccc2)C)C
InChI	1/C25H30N3/c1-26(2)22-15-12-20(13-16-22)11-14-21-19-25(28-17-7-4-8-18-28)27(3)24-10-6-5-9-23(21)24/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3/q+1
InChI_3D	1S/C25H30N3/c1-26(2)22-15-12-20(13-16-22)11-14-21-19-25(28-17-7-4-8-18-28)27(3)24-10-6-5-9-23(21)24/h5-6,9-16,19H,4,7-8,17-18H2,1-3H3/q+1
AuxInfo	1/0/N:24,25,23,18,1,2,19,20,3,6,16,4,5,17,7,8,21,22,9,11,12,14,10,13,15,28,26,27/E:(1,2)(7,8)(12,13)(15,16)(17,18)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;s18;s18;s19;s20;;;;s13d15s23;s15s21s22;s14s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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;6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;2.6125,1.5125,0;5.005,1.8683,0;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;6.9254,3.333,0;7.2434,2.7752,0;7.2416,1.9493,0;6.9179,1.3936,0;5.5705,3.7564,0;6.2136,3.752,0;6.1959,.9821,0;5.5538,.9837,0;4.5231,2.7911,0;4.8487,3.3445,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;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	CHEMBL5187794_m1;CHEMBL5221771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187794_m1.sdf