CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196019_m1 (2538776)

Formula C₂₅H₃₂N₃

MW 374.55

InChIKey FUBJOURBJYWLGY-NCWAQUIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 6

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 6.74

logP 5.5758

PSA 19.15

MR 125.65

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.48584

PM7_Total_Energy_ev -4054.66139

PM7_Electronic_Energy_ev -34909.01869

PM7_Dipole_Debye 7.86433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev -4.428

PM7_COSMO_Area_square_ang 450.16

PM7_COSMO_Volue_cubic_ang 500.29

PM7_Electron_Affinity_ev 4.428

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 5.431

PM7_Global_Hardness_ev 2.7155

PM7_Global_Softness_ev 0.3682563063892469

PM7_Chemical_Potential_ev -7.1435

PM7_Electronigativity_ev 7.1435

PM7_Back_Donation_Energy_ev -0.678875

PM7_Electrophilicity_ev 9.39598457926717

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

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

Canonical_SMILES CCCCCNc1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2

InChI 1/C25H31N3/c1-5-6-9-18-26-25-19-21(23-10-7-8-11-24(23)28(25)4)15-12-20-13-16-22(17-14-20)27(2)3/h7-8,10-17,19H,5-6,9,18H2,1-4H3/p+1/fC25H32N3/h26H/q+1

InChI_3D 1S/C25H31N3/c1-5-6-9-18-26-25-19-21(23-10-7-8-11-24(23)28(25)4)15-12-20-13-16-22(17-14-20)27(2)3/h7-8,10-17,19H,5-6,9,18H2,1-4H3/p+1/b15-12+

AuxInfo 1/5/N:18,20,21,19,22,23,1,2,24,3,6,16,4,5,17,7,8,25,9,11,12,14,10,13,15,27,28,26/E:(2,3)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;;;s18;s22;s23;s24;s13d15s19;s15s25;s14s20s21;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;s24;s24;s25;s25;s27;/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;8.6702,-1.0263,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;7.8069,-.5217,0;6.9435,-.0171,0;6.0802,.4876,0;5.2168,.9922,0;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;8.9225,-.5946,0;8.4179,-1.458,0;9.1019,-1.2786,0;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;8.0592,-.09,0;7.5546,-.9533,0;7.1958,.4146,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;5.4691,1.4238,0;4.9645,.5605,0;4.3561,1.9968,0;

Duplicates CHEMBL5196019_m1;CHEMBL5222152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.sdf

Formula	C₂₅H₃₂N₃
MW	374.55
InChIKey	FUBJOURBJYWLGY-NCWAQUIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	6
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	6.74
logP	5.5758
PSA	19.15
MR	125.65
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.48584
PM7_Total_Energy_ev	-4054.66139
PM7_Electronic_Energy_ev	-34909.01869
PM7_Dipole_Debye	7.86433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	-4.428
PM7_COSMO_Area_square_ang	450.16
PM7_COSMO_Volue_cubic_ang	500.29
PM7_Electron_Affinity_ev	4.428
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	5.431
PM7_Global_Hardness_ev	2.7155
PM7_Global_Softness_ev	0.3682563063892469
PM7_Chemical_Potential_ev	-7.1435
PM7_Electronigativity_ev	7.1435
PM7_Back_Donation_Energy_ev	-0.678875
PM7_Electrophilicity_ev	9.39598457926717
OPENEYE_Name	4-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-pentyl-quinolin-1-ium-2-amine
SMILES	c1ccc2c(c1)c(cc([n+]2C)NCCCCC)C=Cc3ccc(cc3)N(C)C
Canonical_SMILES	CCCCCNc1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2
InChI	1/C25H31N3/c1-5-6-9-18-26-25-19-21(23-10-7-8-11-24(23)28(25)4)15-12-20-13-16-22(17-14-20)27(2)3/h7-8,10-17,19H,5-6,9,18H2,1-4H3/p+1/fC25H32N3/h26H/q+1
InChI_3D	1S/C25H31N3/c1-5-6-9-18-26-25-19-21(23-10-7-8-11-24(23)28(25)4)15-12-20-13-16-22(17-14-20)27(2)3/h7-8,10-17,19H,5-6,9,18H2,1-4H3/p+1/b15-12+
AuxInfo	1/5/N:18,20,21,19,22,23,1,2,24,3,6,16,4,5,17,7,8,25,9,11,12,14,10,13,15,27,28,26/E:(2,3)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;;;s18;s22;s23;s24;s13d15s19;s15s25;s14s20s21;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;s24;s24;s25;s25;s27;/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;8.6702,-1.0263,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;7.8069,-.5217,0;6.9435,-.0171,0;6.0802,.4876,0;5.2168,.9922,0;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;8.9225,-.5946,0;8.4179,-1.458,0;9.1019,-1.2786,0;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;8.0592,-.09,0;7.5546,-.9533,0;7.1958,.4146,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;5.4691,1.4238,0;4.9645,.5605,0;4.3561,1.9968,0;
Duplicates	CHEMBL5196019_m1;CHEMBL5222152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196019_m1.sdf