CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192170 (2534535)

Formula C₁₄H₁₄N₄OS

MW 286.35

InChIKey CKEDYEUJOPLMES-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.8581

PSA 91.93

MR 78.2427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.53341

PM7_Total_Energy_ev -3123.46975

PM7_Electronic_Energy_ev -20662.38051

PM7_Dipole_Debye 4.61298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 307.8

PM7_COSMO_Volue_cubic_ang 332.36

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.9644720498747166

OPENEYE_Name 4-methyl-5-[2-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxy]ethyl]thiazole

SMILES c1cc(ncc1OCCc2c(ncs2)C)c3ccn[nH]3

Canonical_SMILES Cc1ncsc1CCOc1ccc(nc1)c1ccn[nH]1

InChI 1/C14H14N4OS/c1-10-14(20-9-16-10)5-7-19-11-2-3-12(15-8-11)13-4-6-17-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C14H14N4OS/c1-10-14(20-9-16-10)5-7-19-11-2-3-12(15-8-11)13-4-6-17-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)

AuxInfo 1/1/N:12,1,2,3,13,4,14,5,6,10,7,8,9,11,15,17,16,18,19,20/F:m/rA:34nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d5;s2;d3s8;;d10;s10;s11;s13;s5d8;d4;d6s10;s9s16;s7s14;s6s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s18;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;5.419,2.6941,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;5.2448,1.0816,0;4.333,1.4925,0;5.4496,.1028,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;5.9162,1.8246,0;-1.8414,2.996,0;1.7328,-.0038,0;4.436,2.4874,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;5.6238,3.1502,0;5.939,.2052,0;4.9602,.0004,0;5.552,-.3866,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;

Duplicates CHEMBL5192170

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.sdf

Formula	C₁₄H₁₄N₄OS
MW	286.35
InChIKey	CKEDYEUJOPLMES-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.8581
PSA	91.93
MR	78.2427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.53341
PM7_Total_Energy_ev	-3123.46975
PM7_Electronic_Energy_ev	-20662.38051
PM7_Dipole_Debye	4.61298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	307.8
PM7_COSMO_Volue_cubic_ang	332.36
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.9644720498747166
OPENEYE_Name	4-methyl-5-[2-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxy]ethyl]thiazole
SMILES	c1cc(ncc1OCCc2c(ncs2)C)c3ccn[nH]3
Canonical_SMILES	Cc1ncsc1CCOc1ccc(nc1)c1ccn[nH]1
InChI	1/C14H14N4OS/c1-10-14(20-9-16-10)5-7-19-11-2-3-12(15-8-11)13-4-6-17-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C14H14N4OS/c1-10-14(20-9-16-10)5-7-19-11-2-3-12(15-8-11)13-4-6-17-18-13/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)
AuxInfo	1/1/N:12,1,2,3,13,4,14,5,6,10,7,8,9,11,15,17,16,18,19,20/F:m/rA:34nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d5;s2;d3s8;;d10;s10;s11;s13;s5d8;d4;d6s10;s9s16;s7s14;s6s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s18;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;5.419,2.6941,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;5.2448,1.0816,0;4.333,1.4925,0;5.4496,.1028,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;5.9162,1.8246,0;-1.8414,2.996,0;1.7328,-.0038,0;4.436,2.4874,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;5.6238,3.1502,0;5.939,.2052,0;4.9602,.0004,0;5.552,-.3866,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5192170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192170.sdf