CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111211_t0 (12187)

Formula C₁₆H₁₄FN₃OS

MW 315.37

InChIKey GCDPHNDMHYQIDA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 3.63

logP 4.0083

PSA 76.1

MR 85.4257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21474

PM7_Total_Energy_ev -3649.41836

PM7_Electronic_Energy_ev -24981.68384

PM7_Dipole_Debye 3.64478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 324.47

PM7_COSMO_Volue_cubic_ang 357.69

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.787625160462131

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

SMILES c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)OC)F

Canonical_SMILES COc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SC

InChI 1/C16H14FN3OS/c1-21-13-9-11(7-8-18-13)15-14(19-16(20-15)22-2)10-3-5-12(17)6-4-10/h3-9H,1-2H3,(H,19,20)/f/h20H

InChI_3D 1S/C16H14FN3OS/c1-21-13-9-11(7-8-18-13)15-14(19-16(20-15)22-2)10-3-5-12(17)6-4-10/h3-9H,1-2H3,(H,19,20)

AuxInfo 1/1/N:15,16,1,2,3,4,5,7,6,8,9,10,13,11,12,14,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;s7d13;s11d14;s12s14;s13s15;s10;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;2.3886,3.3732,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;

Duplicates CHEMBL111211_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.sdf

Formula	C₁₆H₁₄FN₃OS
MW	315.37
InChIKey	GCDPHNDMHYQIDA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	3.63
logP	4.0083
PSA	76.1
MR	85.4257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21474
PM7_Total_Energy_ev	-3649.41836
PM7_Electronic_Energy_ev	-24981.68384
PM7_Dipole_Debye	3.64478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	324.47
PM7_COSMO_Volue_cubic_ang	357.69
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.787625160462131
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]-2-methoxy-pyridine
SMILES	c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)OC)F
Canonical_SMILES	COc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SC
InChI	1/C16H14FN3OS/c1-21-13-9-11(7-8-18-13)15-14(19-16(20-15)22-2)10-3-5-12(17)6-4-10/h3-9H,1-2H3,(H,19,20)/f/h20H
InChI_3D	1S/C16H14FN3OS/c1-21-13-9-11(7-8-18-13)15-14(19-16(20-15)22-2)10-3-5-12(17)6-4-10/h3-9H,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,16,1,2,3,4,5,7,6,8,9,10,13,11,12,14,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;;s7d13;s11d14;s12s14;s13s15;s10;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;2.3886,3.3732,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;3.1128,-2.2008,0;2.305,.2708,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;
Duplicates	CHEMBL111211_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111211_t0.sdf