CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111210_t1 (12186)

Formula C₁₈H₁₈FN₃OS

MW 343.42

InChIKey MKVNQJLMEFPKQR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.7869

PSA 76.1

MR 95.0397

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.84221

PM7_Total_Energy_ev -3949.57543

PM7_Electronic_Energy_ev -29067.76624

PM7_Dipole_Debye 2.79146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 360.07

PM7_COSMO_Volue_cubic_ang 400.35

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.6967242353090493

OPENEYE_Name 4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-2-isopropoxy-pyridine

SMILES c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)OC(C)C)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)OC(C)C

InChI 1/C18H18FN3OS/c1-11(2)23-15-10-13(8-9-20-15)17-16(21-18(22-17)24-3)12-4-6-14(19)7-5-12/h4-11H,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H18FN3OS/c1-11(2)23-15-10-13(8-9-20-15)17-16(21-18(22-17)24-3)12-4-6-14(19)7-5-12/h4-11H,1-3H3,(H,21,22)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,7,6,18,8,9,10,13,11,12,14,23,19,20,21,22,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;;s15s16;s7d13;s11s14;s12d14;s13s18;s10;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;3.3886,3.3703,0;1.3886,3.3762,0;.6818,-4.2652,0;2.3886,3.3732,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;2.3856,2.3732,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.39,3.8703,0;3.3871,2.8703,0;3.8886,3.3688,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.39,3.8732,0;-.7987,-2.9453,0;

Duplicates CHEMBL111210_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.sdf

Formula	C₁₈H₁₈FN₃OS
MW	343.42
InChIKey	MKVNQJLMEFPKQR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.7869
PSA	76.1
MR	95.0397
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.84221
PM7_Total_Energy_ev	-3949.57543
PM7_Electronic_Energy_ev	-29067.76624
PM7_Dipole_Debye	2.79146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	360.07
PM7_COSMO_Volue_cubic_ang	400.35
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.6967242353090493
OPENEYE_Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-2-isopropoxy-pyridine
SMILES	c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)OC(C)C)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)OC(C)C
InChI	1/C18H18FN3OS/c1-11(2)23-15-10-13(8-9-20-15)17-16(21-18(22-17)24-3)12-4-6-14(19)7-5-12/h4-11H,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H18FN3OS/c1-11(2)23-15-10-13(8-9-20-15)17-16(21-18(22-17)24-3)12-4-6-14(19)7-5-12/h4-11H,1-3H3,(H,21,22)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,7,6,18,8,9,10,13,11,12,14,23,19,20,21,22,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;;s15s16;s7d13;s11s14;s12d14;s13s18;s10;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;3.3886,3.3703,0;1.3886,3.3762,0;.6818,-4.2652,0;2.3886,3.3732,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;2.3856,2.3732,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.39,3.8703,0;3.3871,2.8703,0;3.8886,3.3688,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.39,3.8732,0;-.7987,-2.9453,0;
Duplicates	CHEMBL111210_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111210_t1.sdf