CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105751_m2_p0_t0 (5972)

Formula C₂₅H₃₅N₆

MW 419.59

InChIKey DZVBDYKTZLMNIZ-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.21

logP 5.7854

PSA 58.12

MR 132.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.51047

PM7_Total_Energy_ev -4652.411

PM7_Electronic_Energy_ev -40986.74794

PM7_Dipole_Debye 26.79574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -4.421

PM7_COSMO_Area_square_ang 501.95

PM7_COSMO_Volue_cubic_ang 552.13

PM7_Electron_Affinity_ev 4.421

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 5.645

PM7_Global_Hardness_ev 2.8225

PM7_Global_Softness_ev 0.354295837023915

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.705625

PM7_Electrophilicity_ev 9.29464875996457

OPENEYE_Name 1,2-dibutyl-3-[(~{E})-[4-(1,7-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1c2cn3c([n+]2C)cc(cc3)C)C=NNC(=NCCCC)NCCCC

Canonical_SMILES CCCCN/C(=N/CCCC)/N/N=C/c1ccc(cc1)c1cn2c(n1C)cc(cc2)C

InChI 1/C25H35N6/c1-5-7-14-26-25(27-15-8-6-2)29-28-18-21-9-11-22(12-10-21)23-19-31-16-13-20(3)17-24(31)30(23)4/h9-13,16-19H,5-8,14-15H2,1-4H3,(H2,26,27,29)/q+1/f/h26,29H

InChI_3D 1S/C25H35N6/c1-5-7-14-26-25(27-15-8-6-2)29-28-18-21-9-11-22(12-10-21)23-19-31-16-13-20(3)17-24(31)30(23)4/h9-13,16-19H,5-8,14-15H2,1-4H3,(H2,26,27,29)/b28-18+

AuxInfo 1/1/N:17,18,16,19,20,21,22,23,3,4,1,2,11,24,25,12,10,14,5,13,7,6,8,9,15,27,30,26,31,29,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(26,27)/F:18,17,16,19,21,20,23,22,3,4,1,2,11,25,24,12,10,14,5,13,7,6,8,9,15,30,27,26,31,29,28/E:(9,10)(11,12)/CRV:30+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;s7;;s13;;;;s17;s18;s20;s21;s22;s23;w14;w15s24;s5s9s12;s8d9s19;s15s25;s15s26;s1;s2;s3;s4;s5;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:4.7834,-1.371,0;4.7832,.364,0;5.7886,-1.371,0;5.7884,.364,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.2962,-.5034,0;9.2963,-2.2353,0;-.8653,-1.507,0;7.7965,-6.1014,0;12.2965,-5.6992,0;3.0028,-2.2695,0;7.7965,-5.1014,0;11.7965,-4.8332,0;7.7964,-4.1014,0;11.2964,-3.9672,0;7.7964,-3.1014,0;10.7964,-3.1012,0;7.7963,-1.3694,0;8.7964,-3.1014,0;1.736,0,0;2.6938,-1.3184,0;10.2963,-2.2352,0;8.7963,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;7.5462,-.0703,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;7.2965,-6.1014,0;8.2965,-6.1014,0;7.7966,-6.6014,0;11.8635,-5.9492,0;12.7295,-5.4492,0;12.5465,-6.1322,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;8.2965,-5.1014,0;7.2965,-5.1014,0;12.2295,-4.5832,0;11.3635,-5.0833,0;8.2964,-4.1014,0;7.2964,-4.1014,0;11.7294,-3.7172,0;10.8634,-4.2173,0;7.7963,-2.6014,0;7.2964,-3.1014,0;11.2293,-2.8512,0;10.3634,-3.3513,0;10.5463,-1.8022,0;9.0462,-.9363,0;

Duplicates CHEMBL105751_m2_p0_t0;CHEMBL1626785_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.sdf

Formula	C₂₅H₃₅N₆
MW	419.59
InChIKey	DZVBDYKTZLMNIZ-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.21
logP	5.7854
PSA	58.12
MR	132.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.51047
PM7_Total_Energy_ev	-4652.411
PM7_Electronic_Energy_ev	-40986.74794
PM7_Dipole_Debye	26.79574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-4.421
PM7_COSMO_Area_square_ang	501.95
PM7_COSMO_Volue_cubic_ang	552.13
PM7_Electron_Affinity_ev	4.421
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	5.645
PM7_Global_Hardness_ev	2.8225
PM7_Global_Softness_ev	0.354295837023915
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.705625
PM7_Electrophilicity_ev	9.29464875996457
OPENEYE_Name	1,2-dibutyl-3-[(~{E})-[4-(1,7-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1c2cn3c([n+]2C)cc(cc3)C)C=NNC(=NCCCC)NCCCC
Canonical_SMILES	CCCCN/C(=N/CCCC)/N/N=C/c1ccc(cc1)c1cn2c(n1C)cc(cc2)C
InChI	1/C25H35N6/c1-5-7-14-26-25(27-15-8-6-2)29-28-18-21-9-11-22(12-10-21)23-19-31-16-13-20(3)17-24(31)30(23)4/h9-13,16-19H,5-8,14-15H2,1-4H3,(H2,26,27,29)/q+1/f/h26,29H
InChI_3D	1S/C25H35N6/c1-5-7-14-26-25(27-15-8-6-2)29-28-18-21-9-11-22(12-10-21)23-19-31-16-13-20(3)17-24(31)30(23)4/h9-13,16-19H,5-8,14-15H2,1-4H3,(H2,26,27,29)/b28-18+
AuxInfo	1/1/N:17,18,16,19,20,21,22,23,3,4,1,2,11,24,25,12,10,14,5,13,7,6,8,9,15,27,30,26,31,29,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(26,27)/F:18,17,16,19,21,20,23,22,3,4,1,2,11,25,24,12,10,14,5,13,7,6,8,9,15,30,27,26,31,29,28/E:(9,10)(11,12)/CRV:30+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;s7;;s13;;;;s17;s18;s20;s21;s22;s23;w14;w15s24;s5s9s12;s8d9s19;s15s25;s15s26;s1;s2;s3;s4;s5;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:4.7834,-1.371,0;4.7832,.364,0;5.7886,-1.371,0;5.7884,.364,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.2962,-.5034,0;9.2963,-2.2353,0;-.8653,-1.507,0;7.7965,-6.1014,0;12.2965,-5.6992,0;3.0028,-2.2695,0;7.7965,-5.1014,0;11.7965,-4.8332,0;7.7964,-4.1014,0;11.2964,-3.9672,0;7.7964,-3.1014,0;10.7964,-3.1012,0;7.7963,-1.3694,0;8.7964,-3.1014,0;1.736,0,0;2.6938,-1.3184,0;10.2963,-2.2352,0;8.7963,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;7.5462,-.0703,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;7.2965,-6.1014,0;8.2965,-6.1014,0;7.7966,-6.6014,0;11.8635,-5.9492,0;12.7295,-5.4492,0;12.5465,-6.1322,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;8.2965,-5.1014,0;7.2965,-5.1014,0;12.2295,-4.5832,0;11.3635,-5.0833,0;8.2964,-4.1014,0;7.2964,-4.1014,0;11.7294,-3.7172,0;10.8634,-4.2173,0;7.7963,-2.6014,0;7.2964,-3.1014,0;11.2293,-2.8512,0;10.3634,-3.3513,0;10.5463,-1.8022,0;9.0462,-.9363,0;
Duplicates	CHEMBL105751_m2_p0_t0;CHEMBL1626785_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105751_m2_p0_t0.sdf