CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185846 (2527650)

Formula C₁₆H₂₀N₆OS

MW 344.43

InChIKey DEXZCVQUADGCJB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.4769

PSA 112.45

MR 97.4144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.0792

PM7_Total_Energy_ev -3823.22346

PM7_Electronic_Energy_ev -28076.95504

PM7_Dipole_Debye 5.5458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 377.23

PM7_COSMO_Volue_cubic_ang 401.4

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 3.7520362723214284

OPENEYE_Name 7-ethyl-2-[3-[(5-methyl-2-pyridyl)amino]propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1cc(ncc1C)NCCCNc2nn3c(=O)cc(nc3s2)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCCNc1ccc(cn1)C

InChI 1/C16H20N6OS/c1-3-12-9-14(23)22-16(20-12)24-15(21-22)18-8-4-7-17-13-6-5-11(2)10-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,21)/f/h17-18H

InChI_3D 1S/C16H20N6OS/c1-3-12-9-14(23)22-16(20-12)24-15(21-22)18-8-4-7-17-13-6-5-11(2)10-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,21)

AuxInfo 1/1/N:12,11,13,14,1,2,15,16,6,3,4,7,5,8,10,9,21,22,17,18,19,20,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;;;s4;;s7s12;;s14;s14;s3d5;s7d9;d10;s8s9s19;s5s15;s10s16;d8;s9s10;s1;s2;s3;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;/rC:8.7856,4.8388,0;7.7856,4.8387,0;8.7908,3.1037,0;9.2907,3.9757,0;7.2856,3.9666,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;10.2907,3.9802,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;7.7857,3.0947,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.2856,3.9666,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;9.0343,5.2725,0;7.5349,5.2713,0;9.0433,2.6721,0;-.4327,-.2506,0;10.293,3.4802,0;10.2885,4.4801,0;10.7907,3.9824,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;5.7187,1.9845,0;4.8527,2.4844,0;5.3526,3.3505,0;6.2187,2.8505,0;5.2188,1.1184,0;4.3527,1.6184,0;6.0356,4.3996,0;4.5358,.0694,0;

Duplicates CHEMBL5185846

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.sdf

Formula	C₁₆H₂₀N₆OS
MW	344.43
InChIKey	DEXZCVQUADGCJB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.4769
PSA	112.45
MR	97.4144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.0792
PM7_Total_Energy_ev	-3823.22346
PM7_Electronic_Energy_ev	-28076.95504
PM7_Dipole_Debye	5.5458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	377.23
PM7_COSMO_Volue_cubic_ang	401.4
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	3.7520362723214284
OPENEYE_Name	7-ethyl-2-[3-[(5-methyl-2-pyridyl)amino]propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1cc(ncc1C)NCCCNc2nn3c(=O)cc(nc3s2)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCCNc1ccc(cn1)C
InChI	1/C16H20N6OS/c1-3-12-9-14(23)22-16(20-12)24-15(21-22)18-8-4-7-17-13-6-5-11(2)10-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,21)/f/h17-18H
InChI_3D	1S/C16H20N6OS/c1-3-12-9-14(23)22-16(20-12)24-15(21-22)18-8-4-7-17-13-6-5-11(2)10-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,21)
AuxInfo	1/1/N:12,11,13,14,1,2,15,16,6,3,4,7,5,8,10,9,21,22,17,18,19,20,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;;;s4;;s7s12;;s14;s14;s3d5;s7d9;d10;s8s9s19;s5s15;s10s16;d8;s9s10;s1;s2;s3;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;/rC:8.7856,4.8388,0;7.7856,4.8387,0;8.7908,3.1037,0;9.2907,3.9757,0;7.2856,3.9666,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;10.2907,3.9802,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;7.7857,3.0947,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;6.2856,3.9666,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;9.0343,5.2725,0;7.5349,5.2713,0;9.0433,2.6721,0;-.4327,-.2506,0;10.293,3.4802,0;10.2885,4.4801,0;10.7907,3.9824,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;5.7187,1.9845,0;4.8527,2.4844,0;5.3526,3.3505,0;6.2187,2.8505,0;5.2188,1.1184,0;4.3527,1.6184,0;6.0356,4.3996,0;4.5358,.0694,0;
Duplicates	CHEMBL5185846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185846.sdf