CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199595_p7 (2542580)

Formula C₁₄H₂₃N₆OS

MW 323.44

InChIKey AHDOCRRLRUPCOH-IZIJURGGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.5357

PSA 95.21

MR 97.5254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.51427

PM7_Total_Energy_ev -3611.82506

PM7_Electronic_Energy_ev -29215.68025

PM7_Dipole_Debye 9.68799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.949

PM7_LUMO_Energy_ev -4.54

PM7_COSMO_Area_square_ang 327.64

PM7_COSMO_Volue_cubic_ang 382.53

PM7_Electron_Affinity_ev 4.54

PM7_Ionization_Energy_ev 11.949

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -8.2445

PM7_Electronigativity_ev 8.2445

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 9.174217876906464

OPENEYE_Name 7-ethyl-2-[2-(4-methylpiperazin-1-ium-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCC[NH+]1CCN(CC1)C

InChI 1/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1/fC14H23N6OS/h15,19H/q+1

InChI_3D 1S/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1

AuxInfo 1/1/N:10,11,12,14,13,6,7,8,9,1,2,3,5,4,20,15,16,18,19,17,21,22/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;;s2s10;;s13;s2d4;d5;s3s4s16;s6s7s11;s8s9s13;s5s14;d3;s4s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s20;s19;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;-1.735,2.0007,0;8.9912,4.7743,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;8.8211,5.2445,0;9.1613,4.3042,0;9.4614,4.9445,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;5.6914,3.9229,0;

Duplicates CHEMBL5199595_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.sdf

Formula	C₁₄H₂₃N₆OS
MW	323.44
InChIKey	AHDOCRRLRUPCOH-IZIJURGGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.5357
PSA	95.21
MR	97.5254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.51427
PM7_Total_Energy_ev	-3611.82506
PM7_Electronic_Energy_ev	-29215.68025
PM7_Dipole_Debye	9.68799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.949
PM7_LUMO_Energy_ev	-4.54
PM7_COSMO_Area_square_ang	327.64
PM7_COSMO_Volue_cubic_ang	382.53
PM7_Electron_Affinity_ev	4.54
PM7_Ionization_Energy_ev	11.949
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-8.2445
PM7_Electronigativity_ev	8.2445
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	9.174217876906464
OPENEYE_Name	7-ethyl-2-[2-(4-methylpiperazin-1-ium-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCC[NH+]1CCN(CC1)C
InChI	1/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1/fC14H23N6OS/h15,19H/q+1
InChI_3D	1S/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1
AuxInfo	1/1/N:10,11,12,14,13,6,7,8,9,1,2,3,5,4,20,15,16,18,19,17,21,22/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;;s2s10;;s13;s2d4;d5;s3s4s16;s6s7s11;s8s9s13;s5s14;d3;s4s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s20;s19;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;-1.735,2.0007,0;8.9912,4.7743,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;8.8211,5.2445,0;9.1613,4.3042,0;9.4614,4.9445,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;5.6914,3.9229,0;
Duplicates	CHEMBL5199595_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.sdf