CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111403_t1 (12421)

Formula C₁₅H₁₁F₂N₃S

MW 303.33

InChIKey RRTXHGDCNJPJLH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.1388

PSA 66.87

MR 78.8917

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.74114

PM7_Total_Energy_ev -3656.51774

PM7_Electronic_Energy_ev -23190.14585

PM7_Dipole_Debye 5.90348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 302.73

PM7_COSMO_Volue_cubic_ang 333.25

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.9513543927978545

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

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

Canonical_SMILES CSc1[nH]c(c(n1)c1ccnc(c1)F)c1ccc(cc1)F

InChI 1/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,19,20,16,17,18,21/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11s14;s12d14;s10;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/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;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;-5.3331,-.1101,0;1.735,2.0001,0;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;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;-.7987,-2.9453,0;

Duplicates CHEMBL111403_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.sdf

Formula	C₁₅H₁₁F₂N₃S
MW	303.33
InChIKey	RRTXHGDCNJPJLH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.1388
PSA	66.87
MR	78.8917
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.74114
PM7_Total_Energy_ev	-3656.51774
PM7_Electronic_Energy_ev	-23190.14585
PM7_Dipole_Debye	5.90348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	302.73
PM7_COSMO_Volue_cubic_ang	333.25
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.9513543927978545
OPENEYE_Name	2-fluoro-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]pyridine
SMILES	c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)F)F
Canonical_SMILES	CSc1[nH]c(c(n1)c1ccnc(c1)F)c1ccc(cc1)F
InChI	1/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,19,20,16,17,18,21/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7d13;s11s14;s12d14;s10;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/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;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;-5.3331,-.1101,0;1.735,2.0001,0;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;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;-.7987,-2.9453,0;
Duplicates	CHEMBL111403_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111403_t1.sdf