CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199595_p0 (2542579)

Formula C₁₄H₂₂N₆OS

MW 322.43

InChIKey AHDOCRRLRUPCOH-YAQRNVERNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.3215

PSA 94.01

MR 96.5627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.83951

PM7_Total_Energy_ev -3604.07263

PM7_Electronic_Energy_ev -26221.86405

PM7_Dipole_Debye 5.41989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 354.21

PM7_COSMO_Volue_cubic_ang 380.73

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 3.8607733703190013

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

SMILES c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCN1CCN(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)/f/h15H

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)

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:44nCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.7907,4.8442,0;7.2931,3.9769,0;5.2882,3.9737,0;6.7906,3.1064,0;-1.735,2.0007,0;7.2906,5.7075,0;-.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;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;5.8784,5.3364,0;5.321,5.0156,0;7.6764,3.6558,0;7.6755,4.299,0;4.9057,4.2958,0;4.9039,3.6538,0;6.7057,2.6136,0;7.2608,2.9363,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;7.7236,5.4575,0;6.8576,5.9575,0;7.5406,6.1405,0;-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;

Duplicates CHEMBL5199595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.sdf

Formula	C₁₄H₂₂N₆OS
MW	322.43
InChIKey	AHDOCRRLRUPCOH-YAQRNVERNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.3215
PSA	94.01
MR	96.5627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.83951
PM7_Total_Energy_ev	-3604.07263
PM7_Electronic_Energy_ev	-26221.86405
PM7_Dipole_Debye	5.41989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	354.21
PM7_COSMO_Volue_cubic_ang	380.73
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	3.8607733703190013
OPENEYE_Name	7-ethyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCN1CCN(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)/f/h15H
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)
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:44nCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.7907,4.8442,0;7.2931,3.9769,0;5.2882,3.9737,0;6.7906,3.1064,0;-1.735,2.0007,0;7.2906,5.7075,0;-.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;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;5.8784,5.3364,0;5.321,5.0156,0;7.6764,3.6558,0;7.6755,4.299,0;4.9057,4.2958,0;4.9039,3.6538,0;6.7057,2.6136,0;7.2608,2.9363,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;7.7236,5.4575,0;6.8576,5.9575,0;7.5406,6.1405,0;-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;
Duplicates	CHEMBL5199595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.sdf