CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108605_t1 (9222)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey WXNZQOBCZBIWFX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.4775

PSA 97.35

MR 104.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.12634

PM7_Total_Energy_ev -4161.64551

PM7_Electronic_Energy_ev -33382.40061

PM7_Dipole_Debye 4.22539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 364.56

PM7_COSMO_Volue_cubic_ang 439.24

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.090325939353988

OPENEYE_Name ethyl 2-[[5-methyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OCC)C

Canonical_SMILES CCOC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h22H

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;s13s14;d15;d13;s15s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;1.7383,-3.0044,0;-.0007,-4.0077,0;.0006,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;1.7492,6.0051,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7464,5.0051,0;1.7348,0,0;.8674,1.5126,0;3.4755,4.0001,0;-.8675,1.5026,0;1.7435,4.0051,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;2.172,-2.7555,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;1.2492,6.0065,0;2.2492,6.0036,0;1.7507,6.5051,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;2.2464,5.0036,0;1.2464,5.0065,0;.8674,2.0126,0;

Duplicates CHEMBL108605_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	WXNZQOBCZBIWFX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.4775
PSA	97.35
MR	104.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.12634
PM7_Total_Energy_ev	-4161.64551
PM7_Electronic_Energy_ev	-33382.40061
PM7_Dipole_Debye	4.22539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	364.56
PM7_COSMO_Volue_cubic_ang	439.24
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.090325939353988
OPENEYE_Name	ethyl 2-[[5-methyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OCC)C
Canonical_SMILES	CCOC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h22H
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;s13s14;d15;d13;s15s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;1.7383,-3.0044,0;-.0007,-4.0077,0;.0006,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;1.7492,6.0051,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7464,5.0051,0;1.7348,0,0;.8674,1.5126,0;3.4755,4.0001,0;-.8675,1.5026,0;1.7435,4.0051,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;2.172,-2.7555,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;1.2492,6.0065,0;2.2492,6.0036,0;1.7507,6.5051,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;2.2464,5.0036,0;1.2464,5.0065,0;.8674,2.0126,0;
Duplicates	CHEMBL108605_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108605_t1.sdf