CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103070_m2_s0_p0_t0 (3174)

Formula C₁₇H₁₉N₆

MW 307.38

InChIKey DTBVANAKEZMBPY-PVZRSYAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.1851

PSA 69.61

MR 93.9511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 313.7924

PM7_Total_Energy_ev -3451.44556

PM7_Electronic_Energy_ev -24904.27024

PM7_Dipole_Debye 15.91742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.672

PM7_LUMO_Energy_ev -4.571

PM7_COSMO_Area_square_ang 353.04

PM7_COSMO_Volue_cubic_ang 376.7

PM7_Electron_Affinity_ev 4.571

PM7_Ionization_Energy_ev 10.672

PM7_Energy_Gap_ev 6.101

PM7_Global_Hardness_ev 3.0505

PM7_Global_Softness_ev 0.327815112276676

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.762625

PM7_Electrophilicity_ev 9.520941198164236

OPENEYE_Name 1-methyl-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)NC

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

InChI 1/C17H18N6/c1-19-17(18)21-20-11-13-6-8-14(9-7-13)15-12-23-10-4-3-5-16(23)22(15)2/h3-12H,1-2H3,(H2,18,19)/p+1/fC17H19N6/h18-19,21H/q+1

InChI_3D 1S/C17H19N6/c1-19-17(18)21-20-11-13-6-8-14(9-7-13)15-12-23-10-4-3-5-16(23)22(15)2/h3-12H,1-2H3,(H3,18,19,21)/b20-11+

AuxInfo 1/5/N:17,16,7,9,8,3,4,1,2,10,14,11,6,5,12,13,15,18,22,19,23,21,20/E:(6,7)(8,9)/F:m/E:m/CRV:23.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;w15;w14;s10d11d13;d12s13s16;s15s17;s15s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s22;s23;/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;3.2346,1.9753,0;10.7961,.3629,0;8.796,2.0948,0;7.7961,.3627,0;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;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;10.3631,.1128,0;11.2291,.6129,0;11.0462,-.0701,0;8.296,2.0948,0;10.5461,1.6619,0;9.0462,-.0703,0;

Duplicates CHEMBL103070_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.sdf

Formula	C₁₇H₁₉N₆
MW	307.38
InChIKey	DTBVANAKEZMBPY-PVZRSYAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.1851
PSA	69.61
MR	93.9511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	313.7924
PM7_Total_Energy_ev	-3451.44556
PM7_Electronic_Energy_ev	-24904.27024
PM7_Dipole_Debye	15.91742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.672
PM7_LUMO_Energy_ev	-4.571
PM7_COSMO_Area_square_ang	353.04
PM7_COSMO_Volue_cubic_ang	376.7
PM7_Electron_Affinity_ev	4.571
PM7_Ionization_Energy_ev	10.672
PM7_Energy_Gap_ev	6.101
PM7_Global_Hardness_ev	3.0505
PM7_Global_Softness_ev	0.327815112276676
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.762625
PM7_Electrophilicity_ev	9.520941198164236
OPENEYE_Name	1-methyl-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)NC
Canonical_SMILES	CNC(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C17H18N6/c1-19-17(18)21-20-11-13-6-8-14(9-7-13)15-12-23-10-4-3-5-16(23)22(15)2/h3-12H,1-2H3,(H2,18,19)/p+1/fC17H19N6/h18-19,21H/q+1
InChI_3D	1S/C17H19N6/c1-19-17(18)21-20-11-13-6-8-14(9-7-13)15-12-23-10-4-3-5-16(23)22(15)2/h3-12H,1-2H3,(H3,18,19,21)/b20-11+
AuxInfo	1/5/N:17,16,7,9,8,3,4,1,2,10,14,11,6,5,12,13,15,18,22,19,23,21,20/E:(6,7)(8,9)/F:m/E:m/CRV:23.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;w15;w14;s10d11d13;d12s13s16;s15s17;s15s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s22;s23;/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;3.2346,1.9753,0;10.7961,.3629,0;8.796,2.0948,0;7.7961,.3627,0;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;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;10.3631,.1128,0;11.2291,.6129,0;11.0462,-.0701,0;8.296,2.0948,0;10.5461,1.6619,0;9.0462,-.0703,0;
Duplicates	CHEMBL103070_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103070_m2_s0_p0_t0.sdf