CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109538_t0 (10250)

Formula C₁₇H₂₀N₂OS

MW 300.42

InChIKey FYBIVDXKQKQQOA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

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 3.47

logP 4.1397

PSA 71.31

MR 88.949

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.70799

PM7_Total_Energy_ev -3202.41717

PM7_Electronic_Energy_ev -24385.93613

PM7_Dipole_Debye 4.69148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 316

PM7_COSMO_Volue_cubic_ang 389.58

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.82482001921845

OPENEYE_Name 2-(3-methylbut-2-enylsulfanyl)-6-(m-tolylmethyl)pyrimidin-4-ol

SMILES c1cc(cc(c1)Cc2cc(nc(n2)SCC=C(C)C)O)C

Canonical_SMILES CC(=CCSc1nc(Cc2cccc(c2)C)cc(n1)O)C

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

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

AuxInfo 1/1/N:14,15,13,1,2,3,11,17,4,16,5,12,6,7,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;d11;s6;s12;s12;s7s8;s11;s8d10;d9s10;s9;s10s17;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;4.3314,.4976,0;5.1989,.9951,0;-4.3442,1.499,0;6.0635,.4926,0;5.2018,1.9951,0;-.8675,1.5026,0;3.4668,1.0001,0;.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;4.33,-.0024,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;5.8122,.0603,0;6.3147,.9249,0;6.4958,.2413,0;5.7018,1.9936,0;4.7018,1.9965,0;5.2032,2.4951,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;1.3004,-1.7476,0;

Duplicates CHEMBL109538_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.sdf

Formula	C₁₇H₂₀N₂OS
MW	300.42
InChIKey	FYBIVDXKQKQQOA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
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	3.47
logP	4.1397
PSA	71.31
MR	88.949
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.70799
PM7_Total_Energy_ev	-3202.41717
PM7_Electronic_Energy_ev	-24385.93613
PM7_Dipole_Debye	4.69148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	316
PM7_COSMO_Volue_cubic_ang	389.58
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.82482001921845
OPENEYE_Name	2-(3-methylbut-2-enylsulfanyl)-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)SCC=C(C)C)O)C
Canonical_SMILES	CC(=CCSc1nc(Cc2cccc(c2)C)cc(n1)O)C
InChI	1/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)
AuxInfo	1/1/N:14,15,13,1,2,3,11,17,4,16,5,12,6,7,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;d11;s6;s12;s12;s7s8;s11;s8d10;d9s10;s9;s10s17;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;4.3314,.4976,0;5.1989,.9951,0;-4.3442,1.499,0;6.0635,.4926,0;5.2018,1.9951,0;-.8675,1.5026,0;3.4668,1.0001,0;.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;4.33,-.0024,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;5.8122,.0603,0;6.3147,.9249,0;6.4958,.2413,0;5.7018,1.9936,0;4.7018,1.9965,0;5.2032,2.4951,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109538_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t0.sdf