CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195231_p0 (2537921)

Formula C₁₈H₂₈N₆O₂S

MW 392.52

InChIKey NWQCFNVEAQEDTL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

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 1.28

logP 1.2644

PSA 111.08

MR 115.731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.66883

PM7_Total_Energy_ev -4472.50317

PM7_Electronic_Energy_ev -35898.73684

PM7_Dipole_Debye 8.73105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 419.28

PM7_COSMO_Volue_cubic_ang 470.76

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.931921565229447

OPENEYE_Name 2-[2-[4-(2,2-dimethylpropanoyl)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)C(C)(C)C)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCN1CCN(CC1)C(=O)C(C)(C)C

InChI 1/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)

AuxInfo 1/1/N:11,12,13,14,15,17,16,9,10,7,8,1,2,3,6,5,4,18,24,19,20,23,22,21,25,26,27/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s6s12s13s14;s2d4;d5;s3s4s20;s6s7s8;s9s10s16;s5s17;d3;d6;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;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.6656,6.3571,0;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;8.6655,7.3571,0;8.6656,5.3571,0;9.6656,6.3572,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;8.6656,6.3571,0;.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;7.1655,7.2231,0;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;8.1655,7.3571,0;9.1655,7.3571,0;8.6655,7.8571,0;9.1656,5.3571,0;8.1656,5.3571,0;8.6656,4.8571,0;9.6655,6.8572,0;9.6656,5.8572,0;10.1656,6.3572,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;4.3527,1.6184,0;5.2188,1.1184,0;4.5358,.0694,0;

Duplicates CHEMBL5195231_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.sdf

Formula	C₁₈H₂₈N₆O₂S
MW	392.52
InChIKey	NWQCFNVEAQEDTL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
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	1.28
logP	1.2644
PSA	111.08
MR	115.731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.66883
PM7_Total_Energy_ev	-4472.50317
PM7_Electronic_Energy_ev	-35898.73684
PM7_Dipole_Debye	8.73105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	419.28
PM7_COSMO_Volue_cubic_ang	470.76
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.931921565229447
OPENEYE_Name	2-[2-[4-(2,2-dimethylpropanoyl)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)C(C)(C)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCN1CCN(CC1)C(=O)C(C)(C)C
InChI	1/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)
AuxInfo	1/1/N:11,12,13,14,15,17,16,9,10,7,8,1,2,3,6,5,4,18,24,19,20,23,22,21,25,26,27/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s6s12s13s14;s2d4;d5;s3s4s20;s6s7s8;s9s10s16;s5s17;d3;d6;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;s24;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.6656,6.3571,0;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;8.6655,7.3571,0;8.6656,5.3571,0;9.6656,6.3572,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;8.6656,6.3571,0;.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;7.1655,7.2231,0;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;8.1655,7.3571,0;9.1655,7.3571,0;8.6655,7.8571,0;9.1656,5.3571,0;8.1656,5.3571,0;8.6656,4.8571,0;9.6655,6.8572,0;9.6656,5.8572,0;10.1656,6.3572,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;4.3527,1.6184,0;5.2188,1.1184,0;4.5358,.0694,0;
Duplicates	CHEMBL5195231_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p0.sdf