CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193261_p7 (2535741)

Formula C₁₉H₃₁N₆O₃S

MW 423.55

InChIKey MMDCWCSFXQAKSC-IOCRSVCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.2311

PSA 121.51

MR 123.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.6919

PM7_Total_Energy_ev -4926.02383

PM7_Electronic_Energy_ev -44348.43774

PM7_Dipole_Debye 11.09364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.827

PM7_LUMO_Energy_ev -4.348

PM7_COSMO_Area_square_ang 423.29

PM7_COSMO_Volue_cubic_ang 508.02

PM7_Electron_Affinity_ev 4.348

PM7_Ionization_Energy_ev 11.827

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -8.0875

PM7_Electronigativity_ev 8.0875

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 8.745508256451398

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

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

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCC[NH+]1CCN(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)/p+1/fC19H31N6O3S/h20,23H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;9.4911,5.6404,0;8.378,4.3152,0;7.7878,5.9464,0;7.4329,3.9732,0;6.8426,5.6044,0;-1.735,2.0007,0;11.5473,7.3054,0;10.9472,6.0248,0;10.2667,7.9055,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;10.607,6.9651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.5508,5.3001,0;6.6606,4.6161,0;4.2858,.5024,0;.8675,-1.4978,0;10.256,4.9962,0;9.6666,6.6249,0;2.6938,1.3169,0;-.4327,-.2506,0;8.878,4.3151,0;8.4644,3.8227,0;7.539,6.3801,0;8.172,6.2664,0;7.6829,3.5402,0;7.0505,3.651,0;6.3426,5.6073,0;6.7577,6.0972,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;11.3772,7.7756,0;11.7174,6.8352,0;12.0175,7.4755,0;11.4174,6.1949,0;11.1174,5.5546,0;10.4771,5.8547,0;9.7965,7.7353,0;10.0966,8.3756,0;10.7369,8.0756,0;-1.1162,1.0695,0;-.6188,1.937,0;5.7187,1.9845,0;4.8527,2.4844,0;5.3526,3.3505,0;6.2187,2.8505,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.1914,4.7889,0;

Duplicates CHEMBL5193261_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.sdf

Formula	C₁₉H₃₁N₆O₃S
MW	423.55
InChIKey	MMDCWCSFXQAKSC-IOCRSVCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.2311
PSA	121.51
MR	123.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.6919
PM7_Total_Energy_ev	-4926.02383
PM7_Electronic_Energy_ev	-44348.43774
PM7_Dipole_Debye	11.09364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.827
PM7_LUMO_Energy_ev	-4.348
PM7_COSMO_Area_square_ang	423.29
PM7_COSMO_Volue_cubic_ang	508.02
PM7_Electron_Affinity_ev	4.348
PM7_Ionization_Energy_ev	11.827
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-8.0875
PM7_Electronigativity_ev	8.0875
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	8.745508256451398
OPENEYE_Name	~{tert}-butyl 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1c(nc2n(c1=O)nc(s2)NCCC[NH+]3CCN(CC3)C(=O)OC(C)(C)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCC[NH+]1CCN(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)/p+1/fC19H31N6O3S/h20,23H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;9.4911,5.6404,0;8.378,4.3152,0;7.7878,5.9464,0;7.4329,3.9732,0;6.8426,5.6044,0;-1.735,2.0007,0;11.5473,7.3054,0;10.9472,6.0248,0;10.2667,7.9055,0;-.8675,1.5032,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;10.607,6.9651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.5508,5.3001,0;6.6606,4.6161,0;4.2858,.5024,0;.8675,-1.4978,0;10.256,4.9962,0;9.6666,6.6249,0;2.6938,1.3169,0;-.4327,-.2506,0;8.878,4.3151,0;8.4644,3.8227,0;7.539,6.3801,0;8.172,6.2664,0;7.6829,3.5402,0;7.0505,3.651,0;6.3426,5.6073,0;6.7577,6.0972,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;11.3772,7.7756,0;11.7174,6.8352,0;12.0175,7.4755,0;11.4174,6.1949,0;11.1174,5.5546,0;10.4771,5.8547,0;9.7965,7.7353,0;10.0966,8.3756,0;10.7369,8.0756,0;-1.1162,1.0695,0;-.6188,1.937,0;5.7187,1.9845,0;4.8527,2.4844,0;5.3526,3.3505,0;6.2187,2.8505,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.1914,4.7889,0;
Duplicates	CHEMBL5193261_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193261_p7.sdf