CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110009_t0 (10796)

Formula C₁₇H₂₀N₂OS

MW 300.42

InChIKey SNSGPRRYIMZLQQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.1161

PSA 71.31

MR 87.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.55226

PM7_Total_Energy_ev -3202.82581

PM7_Electronic_Energy_ev -23506.75227

PM7_Dipole_Debye 2.72822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 334.5

PM7_COSMO_Volue_cubic_ang 371.8

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.6665345553628934

OPENEYE_Name 2-cyclopentylsulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol

SMILES c1cc(cc(c1)Cc2cc(nc(n2)SC3CCCC3)O)C

Canonical_SMILES Cc1cccc(c1)Cc1cc(O)nc(n1)SC1CCCC1

InChI 1/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)/f/h20H

InChI_3D 1S/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)

AuxInfo 1/1/N:16,11,12,1,2,3,13,14,4,17,5,6,7,8,15,9,10,18,19,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13s14;s6;s7s8;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;-4.3442,1.499,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;

Duplicates CHEMBL110009_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.sdf

Formula	C₁₇H₂₀N₂OS
MW	300.42
InChIKey	SNSGPRRYIMZLQQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.1161
PSA	71.31
MR	87.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.55226
PM7_Total_Energy_ev	-3202.82581
PM7_Electronic_Energy_ev	-23506.75227
PM7_Dipole_Debye	2.72822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	334.5
PM7_COSMO_Volue_cubic_ang	371.8
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.6665345553628934
OPENEYE_Name	2-cyclopentylsulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)SC3CCCC3)O)C
Canonical_SMILES	Cc1cccc(c1)Cc1cc(O)nc(n1)SC1CCCC1
InChI	1/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)
AuxInfo	1/1/N:16,11,12,1,2,3,13,14,4,17,5,6,7,8,15,9,10,18,19,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13s14;s6;s7s8;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;-4.3442,1.499,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;
Duplicates	CHEMBL110009_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t0.sdf