CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188461_m2 (2530446)

Formula C₂₃H₂₈N₃

MW 346.49

InChIKey DAQLWUSUFNPKHH-WAADKWEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 4.7956

PSA 19.15

MR 116.036

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.61148

PM7_Total_Energy_ev -3755.03388

PM7_Electronic_Energy_ev -31247.02437

PM7_Dipole_Debye 5.20821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -4.285

PM7_COSMO_Area_square_ang 408.72

PM7_COSMO_Volue_cubic_ang 449.05

PM7_Electron_Affinity_ev 4.285

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 5.759

PM7_Global_Hardness_ev 2.8795

PM7_Global_Softness_ev 0.3472825143254037

PM7_Chemical_Potential_ev -7.1645

PM7_Electronigativity_ev 7.1645

PM7_Back_Donation_Energy_ev -0.719875

PM7_Electrophilicity_ev 8.91301619204723

OPENEYE_Name 2-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-propyl-quinolin-1-ium-4-amine

SMILES c1ccc2c(c1)c(cc([n+]2C)C=Cc3ccc(cc3)N(C)C)NCCC

Canonical_SMILES CCCNc1cc(/C=C/c2ccc(cc2)N(C)C)[n+](c2c1cccc2)C

InChI 1/C23H27N3/c1-5-16-24-22-17-20(26(4)23-9-7-6-8-21(22)23)15-12-18-10-13-19(14-11-18)25(2)3/h6-15,17H,5,16H2,1-4H3/p+1/fC23H28N3/h24H/q+1

InChI_3D 1S/C23H27N3/c1-5-16-24-22-17-20(26(4)23-9-7-6-8-21(22)23)15-12-18-10-13-19(14-11-18)25(2)3/h6-15,17H,5,16H2,1-4H3/p+1/b15-12+

AuxInfo 1/5/N:18,20,21,19,22,1,2,3,6,4,5,16,7,8,17,23,9,11,13,15,10,14,12,25,26,24/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;s11;s15w16;;;;;s18;s22;s12d15s19;s14s23;s13s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;6.0879,2.4876,0;6.9474,.9804,0;.8707,1.5185,0;6.9611,2.9855,0;7.8206,1.4784,0;3.4805,-.0073,0;1.7371,0,0;6.0855,1.4875,0;1.7414,1.0089,0;7.8319,2.4834,0;2.6039,-.5053,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;5.188,-3.0197,0;2.6154,2.5125,0;8.7059,3.9788,0;9.5639,2.4742,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;8.7006,2.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6559,2.7392,0;6.944,.4804,0;.8707,2.0185,0;6.9623,3.4855,0;8.2515,1.2248,0;3.9121,-.2597,0;5.2142,.4922,0;4.3561,1.9968,0;5.4404,-2.5881,0;4.9356,-3.4514,0;5.6196,-3.2722,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;8.2059,3.9815,0;9.2059,3.9761,0;8.7086,4.4788,0;9.8162,2.9059,0;9.3116,2.0425,0;9.9956,2.2219,0;4.0724,-2.9465,0;4.5772,-2.0833,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates CHEMBL5188461_m2;CHEMBL5221810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.sdf

Formula	C₂₃H₂₈N₃
MW	346.49
InChIKey	DAQLWUSUFNPKHH-WAADKWEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	4.7956
PSA	19.15
MR	116.036
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.61148
PM7_Total_Energy_ev	-3755.03388
PM7_Electronic_Energy_ev	-31247.02437
PM7_Dipole_Debye	5.20821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-4.285
PM7_COSMO_Area_square_ang	408.72
PM7_COSMO_Volue_cubic_ang	449.05
PM7_Electron_Affinity_ev	4.285
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	5.759
PM7_Global_Hardness_ev	2.8795
PM7_Global_Softness_ev	0.3472825143254037
PM7_Chemical_Potential_ev	-7.1645
PM7_Electronigativity_ev	7.1645
PM7_Back_Donation_Energy_ev	-0.719875
PM7_Electrophilicity_ev	8.91301619204723
OPENEYE_Name	2-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-propyl-quinolin-1-ium-4-amine
SMILES	c1ccc2c(c1)c(cc([n+]2C)C=Cc3ccc(cc3)N(C)C)NCCC
Canonical_SMILES	CCCNc1cc(/C=C/c2ccc(cc2)N(C)C)[n+](c2c1cccc2)C
InChI	1/C23H27N3/c1-5-16-24-22-17-20(26(4)23-9-7-6-8-21(22)23)15-12-18-10-13-19(14-11-18)25(2)3/h6-15,17H,5,16H2,1-4H3/p+1/fC23H28N3/h24H/q+1
InChI_3D	1S/C23H27N3/c1-5-16-24-22-17-20(26(4)23-9-7-6-8-21(22)23)15-12-18-10-13-19(14-11-18)25(2)3/h6-15,17H,5,16H2,1-4H3/p+1/b15-12+
AuxInfo	1/5/N:18,20,21,19,22,1,2,3,6,4,5,16,7,8,17,23,9,11,13,15,10,14,12,25,26,24/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;s11;s15w16;;;;;s18;s22;s12d15s19;s14s23;s13s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;6.0879,2.4876,0;6.9474,.9804,0;.8707,1.5185,0;6.9611,2.9855,0;7.8206,1.4784,0;3.4805,-.0073,0;1.7371,0,0;6.0855,1.4875,0;1.7414,1.0089,0;7.8319,2.4834,0;2.6039,-.5053,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;5.188,-3.0197,0;2.6154,2.5125,0;8.7059,3.9788,0;9.5639,2.4742,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;8.7006,2.9788,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6559,2.7392,0;6.944,.4804,0;.8707,2.0185,0;6.9623,3.4855,0;8.2515,1.2248,0;3.9121,-.2597,0;5.2142,.4922,0;4.3561,1.9968,0;5.4404,-2.5881,0;4.9356,-3.4514,0;5.6196,-3.2722,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;8.2059,3.9815,0;9.2059,3.9761,0;8.7086,4.4788,0;9.8162,2.9059,0;9.3116,2.0425,0;9.9956,2.2219,0;4.0724,-2.9465,0;4.5772,-2.0833,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5188461_m2;CHEMBL5221810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188461_m2.sdf