CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100152 (166)

Formula C₁₈H₁₉N₃O₃S

MW 357.43

InChIKey INLIIXFSBXQWDT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.40148

PSA 121.4

MR 95.2958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.47133

PM7_Total_Energy_ev -4088.0122

PM7_Electronic_Energy_ev -32258.36275

PM7_Dipole_Debye 6.14178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 356.79

PM7_COSMO_Volue_cubic_ang 442.12

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.537974492451848

OPENEYE_Name 2-(6-benzylsulfanyl-2-~{tert}-butyl-5-cyano-pyrimidin-4-yl)oxyacetic acid

SMILES C(#N)c1c(nc(nc1SCc2ccccc2)C(C)(C)C)OCC(=O)O

Canonical_SMILES N#Cc1c(SCc2ccccc2)nc(nc1OCC(=O)O)C(C)(C)C

InChI 1/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,22,23,24,25/E:(1,2,3)(5,6)(7,8)(22,23)/F:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,23,22,24,25/E:(1,2,3)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s1;d5s6;d7;s7;;;;;;s8;s12;s11s13s14s15;t1;s9d11;d10s11;d12;s12;s9s17;s10s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/rC:-.8653,-.5012,0;4.3405,-3.5028,0;3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;1.7334,-1.9976,0;-1.732,1.0001,0;2.6023,1.5026,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;.8674,-1.4976,0;4.7735,-3.7528,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;

Duplicates CHEMBL100152

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.sdf

Formula	C₁₈H₁₉N₃O₃S
MW	357.43
InChIKey	INLIIXFSBXQWDT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.40148
PSA	121.4
MR	95.2958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.47133
PM7_Total_Energy_ev	-4088.0122
PM7_Electronic_Energy_ev	-32258.36275
PM7_Dipole_Debye	6.14178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	356.79
PM7_COSMO_Volue_cubic_ang	442.12
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.537974492451848
OPENEYE_Name	2-(6-benzylsulfanyl-2-~{tert}-butyl-5-cyano-pyrimidin-4-yl)oxyacetic acid
SMILES	C(#N)c1c(nc(nc1SCc2ccccc2)C(C)(C)C)OCC(=O)O
Canonical_SMILES	N#Cc1c(SCc2ccccc2)nc(nc1OCC(=O)O)C(C)(C)C
InChI	1/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,22,23,24,25/E:(1,2,3)(5,6)(7,8)(22,23)/F:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,23,22,24,25/E:(1,2,3)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s1;d5s6;d7;s7;;;;;;s8;s12;s11s13s14s15;t1;s9d11;d10s11;d12;s12;s9s17;s10s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/rC:-.8653,-.5012,0;4.3405,-3.5028,0;3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;1.7334,-1.9976,0;-1.732,1.0001,0;2.6023,1.5026,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;.8674,-1.4976,0;4.7735,-3.7528,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;
Duplicates	CHEMBL100152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.sdf