CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188590_p7 (2530575)

Formula C₂₀H₃₁N₆O₂S

MW 419.56

InChIKey XCXPGTCUSDKWLJ-NTMATEFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.0128

PSA 112.28

MR 124.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.22306

PM7_Total_Energy_ev -4752.88845

PM7_Electronic_Energy_ev -42794.71115

PM7_Dipole_Debye 12.41331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.037

PM7_LUMO_Energy_ev -4.583

PM7_COSMO_Area_square_ang 425.78

PM7_COSMO_Volue_cubic_ang 499.67

PM7_Electron_Affinity_ev 4.583

PM7_Ionization_Energy_ev 12.037

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -8.31

PM7_Electronigativity_ev 8.31

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 9.26430104641803

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

SMILES c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)CC4CCCC4)CC

Canonical_SMILES CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(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)/p+1/fC20H31N6O2S/h21,24H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;10.8103,1.4103,0;11.8027,1.5462,0;10.3724,2.3109,0;11.9787,2.5351,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;11.0945,3.0027,0;-1.735,2.0007,0;-.8675,1.5032,0;9.756,4.1301,0;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;9.1667,5.7588,0;2.6938,1.3169,0;-.4327,-.2506,0;10.9299,.9248,0;10.3401,1.2402,0;12.3014,1.5102,0;11.8187,1.0464,0;9.9479,2.0468,0;10.0658,2.7058,0;12.1656,2.9988,0;12.4593,2.3971,0;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;11.374,3.4173,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;10.0781,4.5125,0;9.4339,3.7477,0;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 CHEMBL5188590_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.sdf

Formula	C₂₀H₃₁N₆O₂S
MW	419.56
InChIKey	XCXPGTCUSDKWLJ-NTMATEFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.0128
PSA	112.28
MR	124.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.22306
PM7_Total_Energy_ev	-4752.88845
PM7_Electronic_Energy_ev	-42794.71115
PM7_Dipole_Debye	12.41331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.037
PM7_LUMO_Energy_ev	-4.583
PM7_COSMO_Area_square_ang	425.78
PM7_COSMO_Volue_cubic_ang	499.67
PM7_Electron_Affinity_ev	4.583
PM7_Ionization_Energy_ev	12.037
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-8.31
PM7_Electronigativity_ev	8.31
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	9.26430104641803
OPENEYE_Name	2-[2-[4-(2-cyclopentylacetyl)piperazin-1-ium-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)CC4CCCC4)CC
Canonical_SMILES	CCc1nc2sc(nn2c(=O)c1)NCC[NH+]1CCN(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)/p+1/fC20H31N6O2S/h21,24H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;8.9912,4.7743,0;10.8103,1.4103,0;11.8027,1.5462,0;10.3724,2.3109,0;11.9787,2.5351,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;11.0945,3.0027,0;-1.735,2.0007,0;-.8675,1.5032,0;9.756,4.1301,0;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;9.1667,5.7588,0;2.6938,1.3169,0;-.4327,-.2506,0;10.9299,.9248,0;10.3401,1.2402,0;12.3014,1.5102,0;11.8187,1.0464,0;9.9479,2.0468,0;10.0658,2.7058,0;12.1656,2.9988,0;12.4593,2.3971,0;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;11.374,3.4173,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;10.0781,4.5125,0;9.4339,3.7477,0;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	CHEMBL5188590_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188590_p7.sdf