CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188590_p0 (2530574)

Formula C₂₀H₃₀N₆O₂S

MW 418.56

InChIKey XCXPGTCUSDKWLJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7986

PSA 111.08

MR 123.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.08667

PM7_Total_Energy_ev -4745.24842

PM7_Electronic_Energy_ev -38739.02164

PM7_Dipole_Debye 8.48106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 451.89

PM7_COSMO_Volue_cubic_ang 497.86

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 3.9574486832986833

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

SMILES c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)CC4CCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(CC1)C(=O)CC1CCCC1

InChI 1/C20H30N6O2S/c1-2-16-14-18(28)26-20(22-16)29-19(23-26)21-7-8-24-9-11-25(12-10-24)17(27)13-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H30N6O2S/c1-2-16-14-18(28)26-20(22-16)29-19(23-26)21-7-8-24-9-11-25(12-10-24)17(27)13-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,23)

AuxInfo 1/1/N:16,17,7,8,9,10,20,19,13,14,11,12,18,1,15,2,6,3,5,4,26,21,22,25,24,23,28,27,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;s6s15;;s19;s2d4;d5;s3s4s22;s6s11s12;s13s14s19;s5s20;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;10.8492,4.3067,0;11.5206,5.0499,0;9.9341,4.7133,0;11.0181,5.9197,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;10.0406,5.7077,0;-1.735,2.0007,0;-.8675,1.5032,0;8.2906,5.7076,0;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;6.7905,6.5735,0;2.6938,1.3169,0;-.4327,-.2506,0;11.2535,4.0124,0;10.5992,3.8737,0;11.9252,5.3437,0;11.8548,4.678,0;9.7795,4.2378,0;9.4451,4.8178,0;10.8623,6.3947,0;11.4746,6.1238,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;9.9873,6.2048,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;8.2906,6.2076,0;8.2906,5.2076,0;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 CHEMBL5188590_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.sdf

Formula	C₂₀H₃₀N₆O₂S
MW	418.56
InChIKey	XCXPGTCUSDKWLJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7986
PSA	111.08
MR	123.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.08667
PM7_Total_Energy_ev	-4745.24842
PM7_Electronic_Energy_ev	-38739.02164
PM7_Dipole_Debye	8.48106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	451.89
PM7_COSMO_Volue_cubic_ang	497.86
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	3.9574486832986833
OPENEYE_Name	2-[2-[4-(2-cyclopentylacetyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C(=O)CC4CCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCCN1CCN(CC1)C(=O)CC1CCCC1
InChI	1/C20H30N6O2S/c1-2-16-14-18(28)26-20(22-16)29-19(23-26)21-7-8-24-9-11-25(12-10-24)17(27)13-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H30N6O2S/c1-2-16-14-18(28)26-20(22-16)29-19(23-26)21-7-8-24-9-11-25(12-10-24)17(27)13-15-5-3-4-6-15/h14-15H,2-13H2,1H3,(H,21,23)
AuxInfo	1/1/N:16,17,7,8,9,10,20,19,13,14,11,12,18,1,15,2,6,3,5,4,26,21,22,25,24,23,28,27,29/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;;s11;s12;s9s10;;s2s16;s6s15;;s19;s2d4;d5;s3s4s22;s6s11s12;s13s14s19;s5s20;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.2906,5.7075,0;10.8492,4.3067,0;11.5206,5.0499,0;9.9341,4.7133,0;11.0181,5.9197,0;7.2931,3.9769,0;5.7907,4.8442,0;6.7906,3.1064,0;5.2882,3.9737,0;10.0406,5.7077,0;-1.735,2.0007,0;-.8675,1.5032,0;8.2906,5.7076,0;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;6.7905,6.5735,0;2.6938,1.3169,0;-.4327,-.2506,0;11.2535,4.0124,0;10.5992,3.8737,0;11.9252,5.3437,0;11.8548,4.678,0;9.7795,4.2378,0;9.4451,4.8178,0;10.8623,6.3947,0;11.4746,6.1238,0;7.6755,4.299,0;7.6764,3.6558,0;5.321,5.0156,0;5.8784,5.3364,0;7.2608,2.9363,0;6.7057,2.6136,0;4.9039,3.6538,0;4.9057,4.2958,0;9.9873,6.2048,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;8.2906,6.2076,0;8.2906,5.2076,0;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	CHEMBL5188590_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p0.sdf