CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193261_p0 (2535740)

Formula C₁₉H₃₀N₆O₃S

MW 422.54

InChIKey MMDCWCSFXQAKSC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.0169

PSA 120.31

MR 122.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.04504

PM7_Total_Energy_ev -4918.09125

PM7_Electronic_Energy_ev -40870.27054

PM7_Dipole_Debye 6.03769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 453.32

PM7_COSMO_Volue_cubic_ang 506.66

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 3.7969589198606273

OPENEYE_Name ~{tert}-butyl 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperazine-1-carboxylate

SMILES c1c(nc2n(c1=O)nc(s2)NCCCN3CCN(CC3)C(=O)OC(C)(C)C)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCCN1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C19H30N6O3S/c1-5-14-13-15(26)25-17(21-14)29-16(22-25)20-7-6-8-23-9-11-24(12-10-23)18(27)28-19(2,3)4/h13H,5-12H2,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H30N6O3S/c1-5-14-13-15(26)25-17(21-14)29-16(22-25)20-7-6-8-23-9-11-24(12-10-23)18(27)28-19(2,3)4/h13H,5-12H2,1-4H3,(H,20,22)

AuxInfo 1/1/N:11,12,13,14,15,16,18,17,9,10,7,8,1,2,3,5,4,6,19,25,20,21,24,23,22,26,27,28,29/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s16;s12s13s14;s2d4;d5;s3s4s21;s6s7s8;s9s10s17;s5s18;d3;d6;s6s19;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.7905,6.5736,0;6.2906,5.7102,0;7.793,4.8429,0;5.7881,4.8398,0;7.2905,3.9724,0;-1.735,2.0007,0;9.7905,8.3057,0;8.4244,7.9396,0;10.1566,6.9397,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;9.2905,7.4397,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.2906,5.7075,0;6.2856,3.9666,0;4.2858,.5024,0;.8675,-1.4978,0;7.2905,7.4396,0;8.7906,6.5736,0;2.6938,1.3169,0;-.4327,-.2506,0;6.3783,6.2025,0;5.8209,5.8816,0;8.1764,4.5219,0;8.1755,5.165,0;5.4057,5.1619,0;5.4039,4.5198,0;7.2056,3.4797,0;7.7607,3.8024,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;10.2235,8.0558,0;9.3574,8.5557,0;10.0404,8.7388,0;8.6744,8.3727,0;8.1745,7.5066,0;7.9914,8.1896,0;9.9066,6.5067,0;10.4065,7.3728,0;10.5896,6.6898,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.3526,3.3505,0;6.2187,2.8505,0;4.3527,1.6184,0;5.2188,1.1184,0;4.5358,.0694,0;

Duplicates CHEMBL5193261_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.sdf

Formula	C₁₉H₃₀N₆O₃S
MW	422.54
InChIKey	MMDCWCSFXQAKSC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.0169
PSA	120.31
MR	122.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.04504
PM7_Total_Energy_ev	-4918.09125
PM7_Electronic_Energy_ev	-40870.27054
PM7_Dipole_Debye	6.03769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	453.32
PM7_COSMO_Volue_cubic_ang	506.66
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	3.7969589198606273
OPENEYE_Name	~{tert}-butyl 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperazine-1-carboxylate
SMILES	c1c(nc2n(c1=O)nc(s2)NCCCN3CCN(CC3)C(=O)OC(C)(C)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCCN1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C19H30N6O3S/c1-5-14-13-15(26)25-17(21-14)29-16(22-25)20-7-6-8-23-9-11-24(12-10-23)18(27)28-19(2,3)4/h13H,5-12H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H30N6O3S/c1-5-14-13-15(26)25-17(21-14)29-16(22-25)20-7-6-8-23-9-11-24(12-10-23)18(27)28-19(2,3)4/h13H,5-12H2,1-4H3,(H,20,22)
AuxInfo	1/1/N:11,12,13,14,15,16,18,17,9,10,7,8,1,2,3,5,4,6,19,25,20,21,24,23,22,26,27,28,29/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s16;s12s13s14;s2d4;d5;s3s4s21;s6s7s8;s9s10s17;s5s18;d3;d6;s6s19;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.7905,6.5736,0;6.2906,5.7102,0;7.793,4.8429,0;5.7881,4.8398,0;7.2905,3.9724,0;-1.735,2.0007,0;9.7905,8.3057,0;8.4244,7.9396,0;10.1566,6.9397,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;9.2905,7.4397,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;7.2906,5.7075,0;6.2856,3.9666,0;4.2858,.5024,0;.8675,-1.4978,0;7.2905,7.4396,0;8.7906,6.5736,0;2.6938,1.3169,0;-.4327,-.2506,0;6.3783,6.2025,0;5.8209,5.8816,0;8.1764,4.5219,0;8.1755,5.165,0;5.4057,5.1619,0;5.4039,4.5198,0;7.2056,3.4797,0;7.7607,3.8024,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;10.2235,8.0558,0;9.3574,8.5557,0;10.0404,8.7388,0;8.6744,8.3727,0;8.1745,7.5066,0;7.9914,8.1896,0;9.9066,6.5067,0;10.4065,7.3728,0;10.5896,6.6898,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.3526,3.3505,0;6.2187,2.8505,0;4.3527,1.6184,0;5.2188,1.1184,0;4.5358,.0694,0;
Duplicates	CHEMBL5193261_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p0.sdf