CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105394_m2_s0_p0_t0 (5597)

Formula C₂₀H₂₅N₆

MW 349.46

InChIKey QLHRAQAVRHDHMO-CDLSXRCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

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 5.3

logP 3.9166

PSA 60.82

MR 108.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.70069

PM7_Total_Energy_ev -3901.14845

PM7_Electronic_Energy_ev -30745.76044

PM7_Dipole_Debye 19.83827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.279

PM7_LUMO_Energy_ev -4.536

PM7_COSMO_Area_square_ang 402.51

PM7_COSMO_Volue_cubic_ang 439.62

PM7_Electron_Affinity_ev 4.536

PM7_Ionization_Energy_ev 10.279

PM7_Energy_Gap_ev 5.743

PM7_Global_Hardness_ev 2.8715

PM7_Global_Softness_ev 0.34825004353125544

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.717875

PM7_Electrophilicity_ev 9.554423863834232

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

SMILES c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=NNC(=N)N(CC)CC

Canonical_SMILES CCN(C(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2)CC

InChI 1/C20H24N6/c1-4-25(5-2)20(21)23-22-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)24(18)3/h6-15,21H,4-5H2,1-3H3/p+1/fC20H25N6/h23H/q+1

InChI_3D 1S/C20H25N6/c1-4-25(5-2)20(21)23-22-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)24(18)3/h6-15H,4-5H2,1-3H3,(H2,21,23)/b22-14+

AuxInfo 1/5/N:16,17,18,19,20,7,9,8,3,4,1,2,10,14,11,6,5,12,13,15,21,22,25,24,26,23/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;;s16;s17;w15;w14;s10d11d13;d12s13s18;s15s22;s15s19s20;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/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;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;11.296,2.961,0;11.2962,-.5031,0;3.2346,1.9753,0;10.796,2.0949,0;10.7961,.3629,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;10.2961,1.2289,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;10.863,3.2109,0;11.729,2.711,0;11.546,3.394,0;11.7292,-.2531,0;10.8632,-.7532,0;11.5462,-.9361,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.2291,1.8449,0;10.363,2.3449,0;10.3631,.1128,0;11.2291,.6129,0;8.296,2.0948,0;9.0462,-.0703,0;

Duplicates CHEMBL105394_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.sdf

Formula	C₂₀H₂₅N₆
MW	349.46
InChIKey	QLHRAQAVRHDHMO-CDLSXRCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
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	5.3
logP	3.9166
PSA	60.82
MR	108.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.70069
PM7_Total_Energy_ev	-3901.14845
PM7_Electronic_Energy_ev	-30745.76044
PM7_Dipole_Debye	19.83827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.279
PM7_LUMO_Energy_ev	-4.536
PM7_COSMO_Area_square_ang	402.51
PM7_COSMO_Volue_cubic_ang	439.62
PM7_Electron_Affinity_ev	4.536
PM7_Ionization_Energy_ev	10.279
PM7_Energy_Gap_ev	5.743
PM7_Global_Hardness_ev	2.8715
PM7_Global_Softness_ev	0.34825004353125544
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.717875
PM7_Electrophilicity_ev	9.554423863834232
OPENEYE_Name	1,1-diethyl-3-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=NNC(=N)N(CC)CC
Canonical_SMILES	CCN(C(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2)CC
InChI	1/C20H24N6/c1-4-25(5-2)20(21)23-22-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)24(18)3/h6-15,21H,4-5H2,1-3H3/p+1/fC20H25N6/h23H/q+1
InChI_3D	1S/C20H25N6/c1-4-25(5-2)20(21)23-22-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)24(18)3/h6-15H,4-5H2,1-3H3,(H2,21,23)/b22-14+
AuxInfo	1/5/N:16,17,18,19,20,7,9,8,3,4,1,2,10,14,11,6,5,12,13,15,21,22,25,24,26,23/E:(1,2)(4,5)(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;;s16;s17;w15;w14;s10d11d13;d12s13s18;s15s22;s15s19s20;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/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;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;11.296,2.961,0;11.2962,-.5031,0;3.2346,1.9753,0;10.796,2.0949,0;10.7961,.3629,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;10.2961,1.2289,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;10.863,3.2109,0;11.729,2.711,0;11.546,3.394,0;11.7292,-.2531,0;10.8632,-.7532,0;11.5462,-.9361,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.2291,1.8449,0;10.363,2.3449,0;10.3631,.1128,0;11.2291,.6129,0;8.296,2.0948,0;9.0462,-.0703,0;
Duplicates	CHEMBL105394_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105394_m2_s0_p0_t0.sdf