CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199227_m2 (2542183)

Formula C₂₉H₃₂N₃

MW 422.59

InChIKey RTNSUAVPXMTJJM-ONISLWDDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

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 7.18

logP 6.0184

PSA 19.15

MR 140.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.43919

PM7_Total_Energy_ev -4545.66895

PM7_Electronic_Energy_ev -41856.0721

PM7_Dipole_Debye 6.20165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -4.272

PM7_COSMO_Area_square_ang 477.43

PM7_COSMO_Volue_cubic_ang 550.41

PM7_Electron_Affinity_ev 4.272

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 5.75

PM7_Global_Hardness_ev 2.875

PM7_Global_Softness_ev 0.34782608695652173

PM7_Chemical_Potential_ev -7.147

PM7_Electronigativity_ev 7.147

PM7_Back_Donation_Energy_ev -0.71875

PM7_Electrophilicity_ev 8.883410260869566

OPENEYE_Name 2-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-(3-phenylpropyl)quinolin-1-ium-4-amine

SMILES c1ccc(cc1)CCCNc2cc([n+](c3c2cccc3)C)C=Cc4ccc(cc4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=C/c1cc(NCCCc2ccccc2)c2c([n+]1C)cccc2)C

InChI 1/C29H31N3/c1-31(2)25-18-15-24(16-19-25)17-20-26-22-28(27-13-7-8-14-29(27)32(26)3)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/fC29H32N3/h30H/q+1

InChI_3D 1S/C29H31N3/c1-31(2)25-18-15-24(16-19-25)17-20-26-22-28(27-13-7-8-14-29(27)32(26)3)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/b20-17+

AuxInfo 1/5/N:25,26,24,1,3,4,2,5,28,9,10,27,6,11,7,8,22,12,13,23,29,14,17,16,19,21,15,20,18,31,32,30/E:(1,2)(5,6)(10,11)(15,16)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;d6;s7d8;d9s10;d11s15;s12d13;d14s15;s14;s16;s21w22;;;;s17;s27;s28;s18d21s24;s20s29;s19s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:7.7866,-4.5395,0;;6.9193,-5.0372,0;7.7951,-3.5395,0;0,1.0089,0;.8707,-.4993,0;6.0879,2.4876,0;6.9474,.9804,0;6.0515,-4.5297,0;6.9274,-3.032,0;.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;6.0512,-3.5246,0;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;2.6154,2.5125,0;8.7059,3.9788,0;9.5639,2.4742,0;5.188,-3.0197,0;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;8.2183,-4.7919,0;-.4326,-.2506,0;6.9172,-5.5372,0;8.2299,-3.2925,0;-.4338,1.2576,0;.8712,-.9993,0;5.6559,2.7392,0;6.944,.4804,0;5.6179,-4.7786,0;6.9317,-2.532,0;.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;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;4.9356,-3.4514,0;5.4404,-2.5881,0;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 CHEMBL5199227_m2;CHEMBL5222619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.sdf

Formula	C₂₉H₃₂N₃
MW	422.59
InChIKey	RTNSUAVPXMTJJM-ONISLWDDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
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	7.18
logP	6.0184
PSA	19.15
MR	140.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.43919
PM7_Total_Energy_ev	-4545.66895
PM7_Electronic_Energy_ev	-41856.0721
PM7_Dipole_Debye	6.20165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-4.272
PM7_COSMO_Area_square_ang	477.43
PM7_COSMO_Volue_cubic_ang	550.41
PM7_Electron_Affinity_ev	4.272
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	5.75
PM7_Global_Hardness_ev	2.875
PM7_Global_Softness_ev	0.34782608695652173
PM7_Chemical_Potential_ev	-7.147
PM7_Electronigativity_ev	7.147
PM7_Back_Donation_Energy_ev	-0.71875
PM7_Electrophilicity_ev	8.883410260869566
OPENEYE_Name	2-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-(3-phenylpropyl)quinolin-1-ium-4-amine
SMILES	c1ccc(cc1)CCCNc2cc([n+](c3c2cccc3)C)C=Cc4ccc(cc4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=C/c1cc(NCCCc2ccccc2)c2c([n+]1C)cccc2)C
InChI	1/C29H31N3/c1-31(2)25-18-15-24(16-19-25)17-20-26-22-28(27-13-7-8-14-29(27)32(26)3)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/fC29H32N3/h30H/q+1
InChI_3D	1S/C29H31N3/c1-31(2)25-18-15-24(16-19-25)17-20-26-22-28(27-13-7-8-14-29(27)32(26)3)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/b20-17+
AuxInfo	1/5/N:25,26,24,1,3,4,2,5,28,9,10,27,6,11,7,8,22,12,13,23,29,14,17,16,19,21,15,20,18,31,32,30/E:(1,2)(5,6)(10,11)(15,16)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;d6;s7d8;d9s10;d11s15;s12d13;d14s15;s14;s16;s21w22;;;;s17;s27;s28;s18d21s24;s20s29;s19s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:7.7866,-4.5395,0;;6.9193,-5.0372,0;7.7951,-3.5395,0;0,1.0089,0;.8707,-.4993,0;6.0879,2.4876,0;6.9474,.9804,0;6.0515,-4.5297,0;6.9274,-3.032,0;.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;6.0512,-3.5246,0;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;2.6154,2.5125,0;8.7059,3.9788,0;9.5639,2.4742,0;5.188,-3.0197,0;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;8.2183,-4.7919,0;-.4326,-.2506,0;6.9172,-5.5372,0;8.2299,-3.2925,0;-.4338,1.2576,0;.8712,-.9993,0;5.6559,2.7392,0;6.944,.4804,0;5.6179,-4.7786,0;6.9317,-2.532,0;.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;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;4.9356,-3.4514,0;5.4404,-2.5881,0;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	CHEMBL5199227_m2;CHEMBL5222619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199227_m2.sdf