CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102805_m2_p0_t0 (2919)

Formula C₂₀H₂₅N₆

MW 349.46

InChIKey RTRQHCFQNBUAPU-GWZBNUJDNA-N

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 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.9166

PSA 58.12

MR 108.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.3431

PM7_Total_Energy_ev -3902.25424

PM7_Electronic_Energy_ev -30638.28468

PM7_Dipole_Debye 16.19078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -4.449

PM7_COSMO_Area_square_ang 410.87

PM7_COSMO_Volue_cubic_ang 439.07

PM7_Electron_Affinity_ev 4.449

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 5.84

PM7_Global_Hardness_ev 2.92

PM7_Global_Softness_ev 0.3424657534246575

PM7_Chemical_Potential_ev -7.369

PM7_Electronigativity_ev 7.369

PM7_Back_Donation_Energy_ev -0.73

PM7_Electrophilicity_ev 9.298315239726028

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

SMILES c1cc(ccc1c2cn3c([n+]2C)cccc3)C=NNC(=NCC)NCC

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

InChI 1/C20H25N6/c1-4-21-20(22-5-2)24-23-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)25(18)3/h6-15H,4-5H2,1-3H3,(H2,21,22,24)/q+1/f/h21,24H

InChI_3D 1S/C20H25N6/c1-4-21-20(22-5-2)24-23-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)25(18)3/h6-15H,4-5H2,1-3H3,(H2,21,22,24)/b23-14+

AuxInfo 1/1/N:16,17,18,19,20,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,22,25,21,26,24,23/E:(1,2)(4,5)(9,10)(11,12)(21,22)/F:17,16,18,20,19,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,25,22,21,26,24,23/E:(9,10)(11,12)/CRV:25+1/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;s7;;;;;s16;s17;w14;w15s19;s5s9s13;s8d9s18;s15s20;s15s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;9.2961,1.2288,0;6.796,2.0947,0;11.2962,-.5031,0;3.0029,1.262,0;7.796,2.0947,0;10.7961,.3629,0;7.7961,.3627,0;8.796,2.0948,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;6.7961,1.5947,0;6.796,2.5947,0;6.296,2.0946,0;10.8632,-.7532,0;11.7292,-.2531,0;11.5462,-.9361,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.796,2.5947,0;7.7961,1.5947,0;11.2291,.6129,0;10.3631,.1128,0;10.5461,1.6619,0;9.0462,-.0703,0;

Duplicates CHEMBL102805_m2_p0_t0;CHEMBL1626653_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.sdf

Formula	C₂₀H₂₅N₆
MW	349.46
InChIKey	RTRQHCFQNBUAPU-GWZBNUJDNA-N
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	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.9166
PSA	58.12
MR	108.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.3431
PM7_Total_Energy_ev	-3902.25424
PM7_Electronic_Energy_ev	-30638.28468
PM7_Dipole_Debye	16.19078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-4.449
PM7_COSMO_Area_square_ang	410.87
PM7_COSMO_Volue_cubic_ang	439.07
PM7_Electron_Affinity_ev	4.449
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	5.84
PM7_Global_Hardness_ev	2.92
PM7_Global_Softness_ev	0.3424657534246575
PM7_Chemical_Potential_ev	-7.369
PM7_Electronigativity_ev	7.369
PM7_Back_Donation_Energy_ev	-0.73
PM7_Electrophilicity_ev	9.298315239726028
OPENEYE_Name	1,2-diethyl-3-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1c2cn3c([n+]2C)cccc3)C=NNC(=NCC)NCC
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C20H25N6/c1-4-21-20(22-5-2)24-23-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)25(18)3/h6-15H,4-5H2,1-3H3,(H2,21,22,24)/q+1/f/h21,24H
InChI_3D	1S/C20H25N6/c1-4-21-20(22-5-2)24-23-14-16-9-11-17(12-10-16)18-15-26-13-7-6-8-19(26)25(18)3/h6-15H,4-5H2,1-3H3,(H2,21,22,24)/b23-14+
AuxInfo	1/1/N:16,17,18,19,20,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,22,25,21,26,24,23/E:(1,2)(4,5)(9,10)(11,12)(21,22)/F:17,16,18,20,19,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,25,22,21,26,24,23/E:(9,10)(11,12)/CRV:25+1/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;s7;;;;;s16;s17;w14;w15s19;s5s9s13;s8d9s18;s15s20;s15s21;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;9.2961,1.2288,0;6.796,2.0947,0;11.2962,-.5031,0;3.0029,1.262,0;7.796,2.0947,0;10.7961,.3629,0;7.7961,.3627,0;8.796,2.0948,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;8.7961,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;6.7961,1.5947,0;6.796,2.5947,0;6.296,2.0946,0;10.8632,-.7532,0;11.7292,-.2531,0;11.5462,-.9361,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.796,2.5947,0;7.7961,1.5947,0;11.2291,.6129,0;10.3631,.1128,0;10.5461,1.6619,0;9.0462,-.0703,0;
Duplicates	CHEMBL102805_m2_p0_t0;CHEMBL1626653_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102805_m2_p0_t0.sdf