CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108605_t0 (9221)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey WXNZQOBCZBIWFX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.8898

PSA 97.61

MR 103.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59614

PM7_Total_Energy_ev -4161.48092

PM7_Electronic_Energy_ev -33816.85205

PM7_Dipole_Debye 4.2012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 359.26

PM7_COSMO_Volue_cubic_ang 441.81

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.7400102687626773

OPENEYE_Name ethyl 2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OCC)O)C

Canonical_SMILES CCOC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)C

InChI 1/C20H20N2O3S/c1-3-25-18(23)12-26-20-21-17(13(2)19(24)22-20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)/f/h24H

InChI_3D 1S/C20H20N2O3S/c1-3-25-18(23)12-26-20-21-17(13(2)19(24)22-20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)

AuxInfo 1/1/N:17,16,20,1,2,3,4,6,7,5,18,19,11,8,10,9,12,15,13,14,21,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;;s10s12;s15;s17;s12d14;d13s14;d15;s13;s15s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;-.8653,-.5012,0;6.0577,-1.5074,0;-.8675,1.5026,0;3.4668,1.0001,0;5.1931,-1.0049,0;.8674,1.5126,0;1.7348,0,0;5.1989,.9951,0;.8674,-1.4976,0;4.3285,-.5024,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;5.8064,-1.9397,0;6.3089,-1.0751,0;6.49,-1.7587,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;5.4444,-.5726,0;4.9419,-1.4372,0;1.3004,-1.7476,0;

Duplicates CHEMBL108605_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	WXNZQOBCZBIWFX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.8898
PSA	97.61
MR	103.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59614
PM7_Total_Energy_ev	-4161.48092
PM7_Electronic_Energy_ev	-33816.85205
PM7_Dipole_Debye	4.2012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	359.26
PM7_COSMO_Volue_cubic_ang	441.81
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.7400102687626773
OPENEYE_Name	ethyl 2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OCC)O)C
Canonical_SMILES	CCOC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)C
InChI	1/C20H20N2O3S/c1-3-25-18(23)12-26-20-21-17(13(2)19(24)22-20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)/f/h24H
InChI_3D	1S/C20H20N2O3S/c1-3-25-18(23)12-26-20-21-17(13(2)19(24)22-20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)
AuxInfo	1/1/N:17,16,20,1,2,3,4,6,7,5,18,19,11,8,10,9,12,15,13,14,21,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;;s10s12;s15;s17;s12d14;d13s14;d15;s13;s15s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;-.8653,-.5012,0;6.0577,-1.5074,0;-.8675,1.5026,0;3.4668,1.0001,0;5.1931,-1.0049,0;.8674,1.5126,0;1.7348,0,0;5.1989,.9951,0;.8674,-1.4976,0;4.3285,-.5024,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;5.8064,-1.9397,0;6.3089,-1.0751,0;6.49,-1.7587,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;5.4444,-.5726,0;4.9419,-1.4372,0;1.3004,-1.7476,0;
Duplicates	CHEMBL108605_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t0.sdf