CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105447_m2_s0_p0_t0 (5651)

Formula C₁₈H₂₁N₆O

MW 337.4

InChIKey GNEXJGJZODTQGI-MLWISWEINA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.4542

PSA 92.83

MR 99.5588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.4669

PM7_Total_Energy_ev -3896.88045

PM7_Electronic_Energy_ev -28765.47464

PM7_Dipole_Debye 20.43576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.464

PM7_LUMO_Energy_ev -5.103

PM7_COSMO_Area_square_ang 382.78

PM7_COSMO_Volue_cubic_ang 411.73

PM7_Electron_Affinity_ev 5.103

PM7_Ionization_Energy_ev 10.464

PM7_Energy_Gap_ev 5.361

PM7_Global_Hardness_ev 2.6805

PM7_Global_Softness_ev 0.37306472673008767

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.670125

PM7_Electrophilicity_ev 11.300666340235031

OPENEYE_Name 1-[(~{E})-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=NNC(=N)N)OCC2=[N+](C3=CC=C(C=N3=C2)C)C

Canonical_SMILES NC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C

InChI 1/C18H21N6O/c1-13-3-8-17-23(2)15(11-24(17)10-13)12-25-16-6-4-14(5-7-16)9-21-22-18(19)20/h3-11H,12H2,1-2H3,(H4,19,20,22)/q+1/f/h19,22H,20H2

InChI_3D 1S/C18H21N6O/c1-13-3-8-17-23(2)15(11-24(17)10-13)12-25-16-6-4-14(5-7-16)9-21-22-18(19)20/h3-11H,12H2,1-2H3,(H4,19,20,22)/b21-9+

AuxInfo 1/1/N:16,17,7,1,2,3,4,8,14,9,10,18,11,5,13,6,12,15,19,23,20,24,22,21,25/E:(4,5)(6,7)(19,20)/F:m/E:(4,5)(6,7)/CRV:23+1,24.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;;s11;;s13;w15;w14;d9d10s12;s12d13s17;s15;s15s20;s6s18;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s23;s24;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;-.8653,-1.507,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;10.2913,-5.7084,0;8.7913,-4.8424,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;10.7913,-5.7083,0;10.0413,-6.1414,0;8.5413,-5.2754,0;

Duplicates CHEMBL105447_m2_s0_p0_t0;CHEMBL1626864_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₆O
MW	337.4
InChIKey	GNEXJGJZODTQGI-MLWISWEINA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.4542
PSA	92.83
MR	99.5588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.4669
PM7_Total_Energy_ev	-3896.88045
PM7_Electronic_Energy_ev	-28765.47464
PM7_Dipole_Debye	20.43576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.464
PM7_LUMO_Energy_ev	-5.103
PM7_COSMO_Area_square_ang	382.78
PM7_COSMO_Volue_cubic_ang	411.73
PM7_Electron_Affinity_ev	5.103
PM7_Ionization_Energy_ev	10.464
PM7_Energy_Gap_ev	5.361
PM7_Global_Hardness_ev	2.6805
PM7_Global_Softness_ev	0.37306472673008767
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.670125
PM7_Electrophilicity_ev	11.300666340235031
OPENEYE_Name	1-[(~{E})-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=N)N)OCC2=[N+](C3=CC=C(C=N3=C2)C)C
Canonical_SMILES	NC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C
InChI	1/C18H21N6O/c1-13-3-8-17-23(2)15(11-24(17)10-13)12-25-16-6-4-14(5-7-16)9-21-22-18(19)20/h3-11H,12H2,1-2H3,(H4,19,20,22)/q+1/f/h19,22H,20H2
InChI_3D	1S/C18H21N6O/c1-13-3-8-17-23(2)15(11-24(17)10-13)12-25-16-6-4-14(5-7-16)9-21-22-18(19)20/h3-11H,12H2,1-2H3,(H4,19,20,22)/b21-9+
AuxInfo	1/1/N:16,17,7,1,2,3,4,8,14,9,10,18,11,5,13,6,12,15,19,23,20,24,22,21,25/E:(4,5)(6,7)(19,20)/F:m/E:(4,5)(6,7)/CRV:23+1,24.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;;s11;;s13;w15;w14;d9d10s12;s12d13s17;s15;s15s20;s6s18;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s23;s24;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;-.8653,-1.507,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;10.2913,-5.7084,0;8.7913,-4.8424,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;10.7913,-5.7083,0;10.0413,-6.1414,0;8.5413,-5.2754,0;
Duplicates	CHEMBL105447_m2_s0_p0_t0;CHEMBL1626864_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105447_m2_s0_p0_t0.sdf