CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104990_m2_p0_t0 (5186)

Formula C₁₈H₂₀N₅S

MW 338.45

InChIKey NSAAAMCIDVBJIJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 3.8891

PSA 71.39

MR 103.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 284.36514

PM7_Total_Energy_ev -3579.61606

PM7_Electronic_Energy_ev -26591.42743

PM7_Dipole_Debye 16.86823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -4.483

PM7_COSMO_Area_square_ang 378.74

PM7_COSMO_Volue_cubic_ang 411.58

PM7_Electron_Affinity_ev 4.483

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 6.26

PM7_Global_Hardness_ev 3.13

PM7_Global_Softness_ev 0.3194888178913738

PM7_Chemical_Potential_ev -7.613

PM7_Electronigativity_ev 7.613

PM7_Back_Donation_Energy_ev -0.7825

PM7_Electrophilicity_ev 9.258429552715654

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

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

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

InChI 1/C18H20N5S/c1-19-18(24-3)21-20-12-14-7-9-15(10-8-14)16-13-23-11-5-4-6-17(23)22(16)2/h4-13H,1-3H3,(H,19,21)/q+1/f/h21H

InChI_3D 1S/C18H20N5S/c1-19-18(24-3)21-20-12-14-7-9-15(10-8-14)16-13-23-11-5-4-6-17(23)22(16)2/h4-13H,1-3H3,(H,19,21)/b20-12+

AuxInfo 1/1/N:16,17,18,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,20,19,23,22,21,24/E:(7,8)(9,10)/F:m/E:m/CRV:22+1/rA:44nCCCCCCCCCCCCCCCCCCNNNN+NSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;s7;;;;;w14;w15s16;s5s9s13;s8d9s17;s15s19;s15s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:4.7833,-1.371,0;4.7832,.364,0;5.7885,-1.371,0;5.7884,.364,0;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;9.2963,-2.2353,0;7.7964,-3.1014,0;3.0029,1.262,0;10.7964,-3.1012,0;7.7962,-1.3694,0;8.7964,-3.1014,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,-1.3693,0;10.2963,-2.2352,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.0703,0;7.7963,-2.6014,0;7.7964,-3.6014,0;7.2964,-3.1014,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.3634,-3.3513,0;11.2293,-2.8512,0;11.0464,-3.5342,0;9.0462,-.9363,0;

Duplicates CHEMBL104990_m2_p0_t0;CHEMBL1626581_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.sdf

Formula	C₁₈H₂₀N₅S
MW	338.45
InChIKey	NSAAAMCIDVBJIJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	3.8891
PSA	71.39
MR	103.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	284.36514
PM7_Total_Energy_ev	-3579.61606
PM7_Electronic_Energy_ev	-26591.42743
PM7_Dipole_Debye	16.86823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-4.483
PM7_COSMO_Area_square_ang	378.74
PM7_COSMO_Volue_cubic_ang	411.58
PM7_Electron_Affinity_ev	4.483
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	6.26
PM7_Global_Hardness_ev	3.13
PM7_Global_Softness_ev	0.3194888178913738
PM7_Chemical_Potential_ev	-7.613
PM7_Electronigativity_ev	7.613
PM7_Back_Donation_Energy_ev	-0.7825
PM7_Electrophilicity_ev	9.258429552715654
OPENEYE_Name	2,3-dimethyl-1-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]isothiourea
SMILES	c1cc(ccc1c2cn3c([n+]2C)cccc3)C=NNC(=NC)SC
Canonical_SMILES	CS/C(=NC)/N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C18H20N5S/c1-19-18(24-3)21-20-12-14-7-9-15(10-8-14)16-13-23-11-5-4-6-17(23)22(16)2/h4-13H,1-3H3,(H,19,21)/q+1/f/h21H
InChI_3D	1S/C18H20N5S/c1-19-18(24-3)21-20-12-14-7-9-15(10-8-14)16-13-23-11-5-4-6-17(23)22(16)2/h4-13H,1-3H3,(H,19,21)/b20-12+
AuxInfo	1/1/N:16,17,18,11,12,10,3,4,1,2,13,14,5,7,6,8,9,15,20,19,23,22,21,24/E:(7,8)(9,10)/F:m/E:m/CRV:22+1/rA:44nCCCCCCCCCCCCCCCCCCNNNN+NSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;s7;;;;;w14;w15s16;s5s9s13;s8d9s17;s15s19;s15s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:4.7833,-1.371,0;4.7832,.364,0;5.7885,-1.371,0;5.7884,.364,0;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;9.2963,-2.2353,0;7.7964,-3.1014,0;3.0029,1.262,0;10.7964,-3.1012,0;7.7962,-1.3694,0;8.7964,-3.1014,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,-1.3693,0;10.2963,-2.2352,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.0703,0;7.7963,-2.6014,0;7.7964,-3.6014,0;7.2964,-3.1014,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;10.3634,-3.3513,0;11.2293,-2.8512,0;11.0464,-3.5342,0;9.0462,-.9363,0;
Duplicates	CHEMBL104990_m2_p0_t0;CHEMBL1626581_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104990_m2_p0_t0.sdf