CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186561_p0 (2528412)

Formula C₁₆H₂₀N₄OS

MW 316.42

InChIKey HRDOIKMHSZXEOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.769

PSA 89.26

MR 96.0789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.90212

PM7_Total_Energy_ev -3451.56179

PM7_Electronic_Energy_ev -26196.90054

PM7_Dipole_Debye 6.11944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 328.14

PM7_COSMO_Volue_cubic_ang 370.4

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.4726162432892496

OPENEYE_Name 3-methyl-1-(2-piperazin-1-ylthiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one

SMILES c1c(nc(s1)N2CCNCC2)c3c4c(c([nH]3)C)C(=O)CCC4

Canonical_SMILES O=C1CCCc2c1c(C)[nH]c2c1csc(n1)N1CCNCC1

InChI 1/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3

InChI_3D 1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3

AuxInfo 1/0/N:16,11,9,10,12,13,14,15,1,6,3,4,8,2,5,7,19,18,17,20,21,22/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s3;s8;s9s10;;;s12;s13;s6;s4d7;s5s6;s12s13;s7s14s15;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;/rC:2.4161,3.0777,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6938,1.3168,0;2.6938,-.3126,0;3.9558,3.5802,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;6.4984,4.3552,0;5.4788,5.7587,0;5.6853,3.7644,0;4.6656,5.168,0;3.0028,-1.2637,0;3.9548,2.5785,0;3.2858,.5022,0;6.3912,5.3494,0;4.7649,4.1679,0;.8674,-1.4979,0;3.0003,3.8897,0;1.9162,3.0768,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;6.9788,4.4939,0;6.718,3.906,0;5.1195,6.1064,0;5.7592,6.1727,0;6.0456,3.4178,0;5.4073,3.3489,0;4.1845,5.032,0;4.4473,5.6178,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;3.7858,.5022,0;6.7957,5.6433,0;

Duplicates CHEMBL5186561_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.sdf

Formula	C₁₆H₂₀N₄OS
MW	316.42
InChIKey	HRDOIKMHSZXEOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.769
PSA	89.26
MR	96.0789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.90212
PM7_Total_Energy_ev	-3451.56179
PM7_Electronic_Energy_ev	-26196.90054
PM7_Dipole_Debye	6.11944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	328.14
PM7_COSMO_Volue_cubic_ang	370.4
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.4726162432892496
OPENEYE_Name	3-methyl-1-(2-piperazin-1-ylthiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
SMILES	c1c(nc(s1)N2CCNCC2)c3c4c(c([nH]3)C)C(=O)CCC4
Canonical_SMILES	O=C1CCCc2c1c(C)[nH]c2c1csc(n1)N1CCNCC1
InChI	1/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3
InChI_3D	1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3
AuxInfo	1/0/N:16,11,9,10,12,13,14,15,1,6,3,4,8,2,5,7,19,18,17,20,21,22/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s3;s8;s9s10;;;s12;s13;s6;s4d7;s5s6;s12s13;s7s14s15;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;/rC:2.4161,3.0777,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6938,1.3168,0;2.6938,-.3126,0;3.9558,3.5802,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;6.4984,4.3552,0;5.4788,5.7587,0;5.6853,3.7644,0;4.6656,5.168,0;3.0028,-1.2637,0;3.9548,2.5785,0;3.2858,.5022,0;6.3912,5.3494,0;4.7649,4.1679,0;.8674,-1.4979,0;3.0003,3.8897,0;1.9162,3.0768,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;6.9788,4.4939,0;6.718,3.906,0;5.1195,6.1064,0;5.7592,6.1727,0;6.0456,3.4178,0;5.4073,3.3489,0;4.1845,5.032,0;4.4473,5.6178,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;3.7858,.5022,0;6.7957,5.6433,0;
Duplicates	CHEMBL5186561_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p0.sdf