CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100108 (113)

Formula C₁₁H₁₃N₃O₃S

MW 267.3

InChIKey RCNJACINFYKTSR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

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 1.2

logP 1.65698

PSA 121.4

MR 66.1188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.28018

PM7_Total_Energy_ev -3147.48044

PM7_Electronic_Energy_ev -19722.80526

PM7_Dipole_Debye 6.81025

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 290.2

PM7_COSMO_Volue_cubic_ang 314.24

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.4676746896376995

OPENEYE_Name 2-(5-cyano-2-isopropyl-6-methylsulfanyl-pyrimidin-4-yl)oxyacetic acid

SMILES C(#N)c1c(nc(nc1SC)C(C)C)OCC(=O)O

Canonical_SMILES N#Cc1c(OCC(=O)O)nc(nc1SC)C(C)C

InChI 1/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:7,8,9,1,10,11,2,6,5,3,4,12,13,14,15,16,17,18/E:(1,2)(15,16)/F:7,8,9,1,10,11,2,6,5,3,4,12,13,14,16,15,17,18/E:(1,2)/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;s6;s5s7s8;t1;s3d5;d4s5;d6;s6;s3s10;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s16;/rC:-.8653,-.5012,0;;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;.0014,-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;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;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-1.9833,1.4324,0;-1.4808,.5678,0;3.036,1.7513,0;-3.026,-.7537,0;

Duplicates CHEMBL100108

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.sdf

Formula	C₁₁H₁₃N₃O₃S
MW	267.3
InChIKey	RCNJACINFYKTSR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
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	1.2
logP	1.65698
PSA	121.4
MR	66.1188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.28018
PM7_Total_Energy_ev	-3147.48044
PM7_Electronic_Energy_ev	-19722.80526
PM7_Dipole_Debye	6.81025
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	290.2
PM7_COSMO_Volue_cubic_ang	314.24
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.4676746896376995
OPENEYE_Name	2-(5-cyano-2-isopropyl-6-methylsulfanyl-pyrimidin-4-yl)oxyacetic acid
SMILES	C(#N)c1c(nc(nc1SC)C(C)C)OCC(=O)O
Canonical_SMILES	N#Cc1c(OCC(=O)O)nc(nc1SC)C(C)C
InChI	1/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:7,8,9,1,10,11,2,6,5,3,4,12,13,14,15,16,17,18/E:(1,2)(15,16)/F:7,8,9,1,10,11,2,6,5,3,4,12,13,14,16,15,17,18/E:(1,2)/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;s6;s5s7s8;t1;s3d5;d4s5;d6;s6;s3s10;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s16;/rC:-.8653,-.5012,0;;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;.0014,-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;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;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-1.9833,1.4324,0;-1.4808,.5678,0;3.036,1.7513,0;-3.026,-.7537,0;
Duplicates	CHEMBL100108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.sdf