CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103184_m2_p7_t0 (3291)

Formula C₁₉H₂₈N₆

MW 340.47

InChIKey WMXLVRNBFURJNO-OZSWQKIONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 3.72

PSA 70.13

MR 107.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 413.68028

PM7_Total_Energy_ev -3813.2364

PM7_Electronic_Energy_ev -29657.02459

PM7_Dipole_Debye 2.40525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.266

PM7_LUMO_Energy_ev -6.307

PM7_COSMO_Area_square_ang 418.93

PM7_COSMO_Volue_cubic_ang 445.26

PM7_Electron_Affinity_ev 6.307

PM7_Ionization_Energy_ev 14.266

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -10.2865

PM7_Electronigativity_ev 10.2865

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 13.294645338610378

OPENEYE_Name (~{E})-[[(2~{E})-2-[[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methylene]hydrazino]-(ethylamino)methylene]-ethyl-ammonium

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=[NH+]CC)NCC

Canonical_SMILES CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C

InChI 1/C19H26N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H,20,21)/p+2/fC19H28N6/h20-21,23H/q+2

InChI_3D 1S/C19H28N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15,20-21,23H,5-6H2,1-4H3/b12-11+,20-19+,22-15+

AuxInfo 1/5/N:14,15,16,17,18,19,1,2,3,4,10,12,5,6,11,7,8,9,13,21,24,20,25,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNN+NN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s8;s9w10;;;;;;s14;s15;w11;w13s18;s5s9s16;s6d9s17;s13s19;s13s20;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s21;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;7.0031,3.7026,0;2.2646,1.2597,0;8.2784,1.3845,0;9.6483,3.648,0;9.5537,-.9336,0;1.5883,-.8097,0;.4992,2.5426,0;9.4391,2.6701,0;8.8115,-.2635,0;7.7454,3.0324,0;9.2299,1.6922,0;1.0014,0,0;.5007,1.5426,0;8.0692,.4066,0;7.5362,2.0546,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;7.1077,4.1915,0;2.6357,.9246,0;9.1594,3.7526,0;10.1373,3.5433,0;9.7529,4.1369,0;9.8888,-.5625,0;9.2187,-1.3048,0;9.9249,-1.2687,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;9.928,2.5655,0;8.9502,2.7747,0;8.4764,-.6347,0;9.1465,.1076,0;7.5935,.2527,0;7.0604,1.9007,0;9.601,1.3572,0;

Duplicates CHEMBL103184_m2_p7_t0;CHEMBL1626853_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.sdf

Formula	C₁₉H₂₈N₆
MW	340.47
InChIKey	WMXLVRNBFURJNO-OZSWQKIONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	3.72
PSA	70.13
MR	107.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	413.68028
PM7_Total_Energy_ev	-3813.2364
PM7_Electronic_Energy_ev	-29657.02459
PM7_Dipole_Debye	2.40525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.266
PM7_LUMO_Energy_ev	-6.307
PM7_COSMO_Area_square_ang	418.93
PM7_COSMO_Volue_cubic_ang	445.26
PM7_Electron_Affinity_ev	6.307
PM7_Ionization_Energy_ev	14.266
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-10.2865
PM7_Electronigativity_ev	10.2865
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	13.294645338610378
OPENEYE_Name	(~{E})-[[(2~{E})-2-[[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methylene]hydrazino]-(ethylamino)methylene]-ethyl-ammonium
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=[NH+]CC)NCC
Canonical_SMILES	CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C
InChI	1/C19H26N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H,20,21)/p+2/fC19H28N6/h20-21,23H/q+2
InChI_3D	1S/C19H28N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15,20-21,23H,5-6H2,1-4H3/b12-11+,20-19+,22-15+
AuxInfo	1/5/N:14,15,16,17,18,19,1,2,3,4,10,12,5,6,11,7,8,9,13,21,24,20,25,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNN+NN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s8;s9w10;;;;;;s14;s15;w11;w13s18;s5s9s16;s6d9s17;s13s19;s13s20;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s21;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;7.0031,3.7026,0;2.2646,1.2597,0;8.2784,1.3845,0;9.6483,3.648,0;9.5537,-.9336,0;1.5883,-.8097,0;.4992,2.5426,0;9.4391,2.6701,0;8.8115,-.2635,0;7.7454,3.0324,0;9.2299,1.6922,0;1.0014,0,0;.5007,1.5426,0;8.0692,.4066,0;7.5362,2.0546,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;7.1077,4.1915,0;2.6357,.9246,0;9.1594,3.7526,0;10.1373,3.5433,0;9.7529,4.1369,0;9.8888,-.5625,0;9.2187,-1.3048,0;9.9249,-1.2687,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;9.928,2.5655,0;8.9502,2.7747,0;8.4764,-.6347,0;9.1465,.1076,0;7.5935,.2527,0;7.0604,1.9007,0;9.601,1.3572,0;
Duplicates	CHEMBL103184_m2_p7_t0;CHEMBL1626853_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p7_t0.sdf