CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106018_m2_s0_p0_t0 (6304)

Formula C₂₁H₂₅N₆

MW 361.47

InChIKey CACDWGVQTYNZTB-RSDYYWILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 5.66

logP 3.9169

PSA 60.82

MR 115.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.4215

PM7_Total_Energy_ev -4024.28146

PM7_Electronic_Energy_ev -32483.71285

PM7_Dipole_Debye 18.90025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.218

PM7_LUMO_Energy_ev -4.909

PM7_COSMO_Area_square_ang 405.74

PM7_COSMO_Volue_cubic_ang 452.99

PM7_Electron_Affinity_ev 4.909

PM7_Ionization_Energy_ev 10.218

PM7_Energy_Gap_ev 5.309

PM7_Global_Hardness_ev 2.6545

PM7_Global_Softness_ev 0.3767187794311546

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -0.663625

PM7_Electrophilicity_ev 10.775387502354492

OPENEYE_Name ~{N}-[(~{E})-[4-(1,3-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]pyrrolidine-1-carboxamidine

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2C)C)C=NNC(=N)N4CCCC4

Canonical_SMILES N=C(N1CCCC1)N/N=C/c1ccc(cc1)c1n(C)c2n(c1C)cccc2

InChI 1/C21H24N6/c1-16-20(25(2)19-7-3-4-14-27(16)19)18-10-8-17(9-11-18)15-23-24-21(22)26-12-5-6-13-26/h3-4,7-11,14-15,22H,5-6,12-13H2,1-2H3/p+1/fC21H25N6/h24H/q+1

InChI_3D 1S/C21H25N6/c1-16-20(25(2)19-7-3-4-14-27(16)19)18-10-8-17(9-11-18)15-23-24-21(22)26-12-5-6-13-26/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H2,22,24)/b23-15+

AuxInfo 1/5/N:20,21,7,8,16,17,9,3,4,1,2,18,19,10,14,13,6,5,12,11,15,22,23,27,26,24,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;s16;s16;s17;s13;;w15;w14;s15s18s19;d10s12d13;d11s12s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2961,1.2288,0;11.838,.7258,0;11.8394,1.7273,0;10.8857,.4207,0;10.8881,2.0405,0;3.0028,-2.2695,0;3.0029,1.262,0;8.796,2.0948,0;7.7961,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;12.3353,.7769,0;11.9403,.2364,0;11.9449,2.216,0;12.3366,1.6739,0;11.0881,-.0365,0;10.4527,.1707,0;10.4557,2.2916,0;11.0929,2.4966,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;

Duplicates CHEMBL106018_m2_s0_p0_t0;CHEMBL1626734_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₅N₆
MW	361.47
InChIKey	CACDWGVQTYNZTB-RSDYYWILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	5.66
logP	3.9169
PSA	60.82
MR	115.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.4215
PM7_Total_Energy_ev	-4024.28146
PM7_Electronic_Energy_ev	-32483.71285
PM7_Dipole_Debye	18.90025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.218
PM7_LUMO_Energy_ev	-4.909
PM7_COSMO_Area_square_ang	405.74
PM7_COSMO_Volue_cubic_ang	452.99
PM7_Electron_Affinity_ev	4.909
PM7_Ionization_Energy_ev	10.218
PM7_Energy_Gap_ev	5.309
PM7_Global_Hardness_ev	2.6545
PM7_Global_Softness_ev	0.3767187794311546
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-0.663625
PM7_Electrophilicity_ev	10.775387502354492
OPENEYE_Name	~{N}-[(~{E})-[4-(1,3-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]pyrrolidine-1-carboxamidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2C)C)C=NNC(=N)N4CCCC4
Canonical_SMILES	N=C(N1CCCC1)N/N=C/c1ccc(cc1)c1n(C)c2n(c1C)cccc2
InChI	1/C21H24N6/c1-16-20(25(2)19-7-3-4-14-27(16)19)18-10-8-17(9-11-18)15-23-24-21(22)26-12-5-6-13-26/h3-4,7-11,14-15,22H,5-6,12-13H2,1-2H3/p+1/fC21H25N6/h24H/q+1
InChI_3D	1S/C21H25N6/c1-16-20(25(2)19-7-3-4-14-27(16)19)18-10-8-17(9-11-18)15-23-24-21(22)26-12-5-6-13-26/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H2,22,24)/b23-15+
AuxInfo	1/5/N:20,21,7,8,16,17,9,3,4,1,2,18,19,10,14,13,6,5,12,11,15,22,23,27,26,24,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/CRV:27.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;s16;s16;s17;s13;;w15;w14;s15s18s19;d10s12d13;d11s12s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;9.2961,1.2288,0;11.838,.7258,0;11.8394,1.7273,0;10.8857,.4207,0;10.8881,2.0405,0;3.0028,-2.2695,0;3.0029,1.262,0;8.796,2.0948,0;7.7961,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;12.3353,.7769,0;11.9403,.2364,0;11.9449,2.216,0;12.3366,1.6739,0;11.0881,-.0365,0;10.4527,.1707,0;10.4557,2.2916,0;11.0929,2.4966,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;
Duplicates	CHEMBL106018_m2_s0_p0_t0;CHEMBL1626734_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106018_m2_s0_p0_t0.sdf