CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105729_m2_s0_p0_t0 (5942)

Formula C₁₇H₁₈N₇O₂

MW 352.38

InChIKey SJASQGIPQWTXHL-GPADLRKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.5079

PSA 119.27

MR 101.193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 319.23571

PM7_Total_Energy_ev -4211.40283

PM7_Electronic_Energy_ev -31614.88529

PM7_Dipole_Debye 15.80907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -5.421

PM7_COSMO_Area_square_ang 373.25

PM7_COSMO_Volue_cubic_ang 407.99

PM7_Electron_Affinity_ev 5.421

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 5.289

PM7_Global_Hardness_ev 2.6445

PM7_Global_Softness_ev 0.3781433163168841

PM7_Chemical_Potential_ev -8.0655

PM7_Electronigativity_ev 8.0655

PM7_Back_Donation_Energy_ev -0.661125

PM7_Electrophilicity_ev 12.299544384571753

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

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2[N+](=O)[O-])C)C=NNC(=N)NC

Canonical_SMILES CNC(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1[N](=O)O)cccc2

InChI 1/C17H17N7O2/c1-19-17(18)21-20-11-12-6-8-13(9-7-12)15-16(24(25)26)23-10-4-3-5-14(23)22(15)2/h3-11H,1-2H3,(H2,18,19)/p+1/fC17H18N7O2/h18-19,21H/q+1

InChI_3D 1S/C17H19N7O2/c1-19-17(18)21-20-11-12-6-8-13(9-7-12)15-16(24(25)26)23-10-4-3-5-14(23)22(15)2/h3-11H,1-2H3,(H,25,26)(H3,18,19,21)/b20-11+

AuxInfo 1/5/N:17,16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,18,22,19,23,21,20,24,25,26/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:23.5,24.5/rA:44nCCCCCCCCCCCCCCCCCNNNN+NNN+O-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;;w15;w14;d10s12d13;d11s12s16;s15s17;s15s19;s13;s24;d24;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s22;s23;/rC:5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;5.0358,-.5035,0;7.0462,-.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;8.0462,-.5033,0;10.0462,-.5032,0;3.0029,1.262,0;11.5463,-1.3691,0;9.5462,-1.3693,0;8.5461,.3627,0;1.736,-1.0071,0;2.6938,.311,0;11.0462,-.5031,0;9.5461,.3628,0;3.0028,-2.2695,0;3.9809,-2.4774,0;2.3336,-3.0126,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.2962,-.9363,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;11.1133,-1.6192,0;11.9792,-1.1191,0;11.7963,-1.8021,0;9.7963,-1.8023,0;11.2962,-.0701,0;9.7961,.7958,0;

Duplicates CHEMBL105729_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.sdf

Formula	C₁₇H₁₈N₇O₂
MW	352.38
InChIKey	SJASQGIPQWTXHL-GPADLRKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.5079
PSA	119.27
MR	101.193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	319.23571
PM7_Total_Energy_ev	-4211.40283
PM7_Electronic_Energy_ev	-31614.88529
PM7_Dipole_Debye	15.80907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-5.421
PM7_COSMO_Area_square_ang	373.25
PM7_COSMO_Volue_cubic_ang	407.99
PM7_Electron_Affinity_ev	5.421
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	5.289
PM7_Global_Hardness_ev	2.6445
PM7_Global_Softness_ev	0.3781433163168841
PM7_Chemical_Potential_ev	-8.0655
PM7_Electronigativity_ev	8.0655
PM7_Back_Donation_Energy_ev	-0.661125
PM7_Electrophilicity_ev	12.299544384571753
OPENEYE_Name	1-methyl-3-[(~{E})-[4-(1-methyl-3-nitro-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2[N+](=O)[O-])C)C=NNC(=N)NC
Canonical_SMILES	CNC(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1[N](=O)O)cccc2
InChI	1/C17H17N7O2/c1-19-17(18)21-20-11-12-6-8-13(9-7-12)15-16(24(25)26)23-10-4-3-5-14(23)22(15)2/h3-11H,1-2H3,(H2,18,19)/p+1/fC17H18N7O2/h18-19,21H/q+1
InChI_3D	1S/C17H19N7O2/c1-19-17(18)21-20-11-12-6-8-13(9-7-12)15-16(24(25)26)23-10-4-3-5-14(23)22(15)2/h3-11H,1-2H3,(H,25,26)(H3,18,19,21)/b20-11+
AuxInfo	1/5/N:17,16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,18,22,19,23,21,20,24,25,26/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:23.5,24.5/rA:44nCCCCCCCCCCCCCCCCCNNNN+NNN+O-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;;w15;w14;d10s12d13;d11s12s16;s15s17;s15s19;s13;s24;d24;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s22;s23;/rC:5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;5.0358,-.5035,0;7.0462,-.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;8.0462,-.5033,0;10.0462,-.5032,0;3.0029,1.262,0;11.5463,-1.3691,0;9.5462,-1.3693,0;8.5461,.3627,0;1.736,-1.0071,0;2.6938,.311,0;11.0462,-.5031,0;9.5461,.3628,0;3.0028,-2.2695,0;3.9809,-2.4774,0;2.3336,-3.0126,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;8.2962,-.9363,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;11.1133,-1.6192,0;11.9792,-1.1191,0;11.7963,-1.8021,0;9.7963,-1.8023,0;11.2962,-.0701,0;9.7961,.7958,0;
Duplicates	CHEMBL105729_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105729_m2_s0_p0_t0.sdf