CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16943 (13227)

Formula C₁₈H₁₀FN₃S

MW 319.36

InChIKey SYOSUEIMOYEGKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.92408

PSA 77.81

MR 87.406

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.97849

PM7_Total_Energy_ev -3543.84837

PM7_Electronic_Energy_ev -21946.4937

PM7_Dipole_Debye 6.32314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 349.36

PM7_COSMO_Volue_cubic_ang 365.75

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.697443464214712

OPENEYE_Name 3-fluoro-5-[5-[2-(2-methylthiazol-4-yl)ethynyl]-2-pyridyl]benzonitrile

SMILES C(#Cc1csc(n1)C)c2ccc(nc2)c3cc(cc(c3)F)C#N

Canonical_SMILES N#Cc1cc(F)cc(c1)c1ccc(cn1)C#Cc1csc(n1)C

InChI 1/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3

InChI_3D 1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3

AuxInfo 1/0/N:18,1,4,2,5,6,7,8,3,9,10,17,11,13,14,15,12,16,22,19,20,21,23/rA:33nCCCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHH/rB:t1;;;d4;;;;;;s1s4d9;s2d10;s3d6s7;s6d8;d7s8;s5s14;;s17;t3;s9d16;s12d17;s15;s10s17;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;/rC:1.7328,-.0038,0;2.5981,-.505,0;-4.3331,1.4874,0;;-.8675,.4975,0;-2.6003,1.4988,0;-3.4744,2.9977,0;-1.7394,3.0053,0;.8675,1.5027,0;4.3781,-.6021,0;.8675,.4975,0;3.4634,-1.0063,0;-3.47,1.9925,0;-1.735,2.0001,0;-2.6091,3.5092,0;-.8675,1.5027,0;4.5472,-2.2128,0;4.9526,-3.1269,0;-5.1961,.9824,0;0,2.0104,0;3.568,-2.0022,0;-2.6135,4.5092,0;5.0498,-1.3432,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9988,0;-3.9092,3.2445,0;-1.3068,3.256,0;1.3012,1.7514,0;4.4819,-.113,0;5.4097,-2.9242,0;4.4955,-3.3296,0;5.1553,-3.584,0;

Duplicates DB16943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.sdf

Formula	C₁₈H₁₀FN₃S
MW	319.36
InChIKey	SYOSUEIMOYEGKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.92408
PSA	77.81
MR	87.406
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.97849
PM7_Total_Energy_ev	-3543.84837
PM7_Electronic_Energy_ev	-21946.4937
PM7_Dipole_Debye	6.32314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	349.36
PM7_COSMO_Volue_cubic_ang	365.75
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.697443464214712
OPENEYE_Name	3-fluoro-5-[5-[2-(2-methylthiazol-4-yl)ethynyl]-2-pyridyl]benzonitrile
SMILES	C(#Cc1csc(n1)C)c2ccc(nc2)c3cc(cc(c3)F)C#N
Canonical_SMILES	N#Cc1cc(F)cc(c1)c1ccc(cn1)C#Cc1csc(n1)C
InChI	1/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
InChI_3D	1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
AuxInfo	1/0/N:18,1,4,2,5,6,7,8,3,9,10,17,11,13,14,15,12,16,22,19,20,21,23/rA:33nCCCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHH/rB:t1;;;d4;;;;;;s1s4d9;s2d10;s3d6s7;s6d8;d7s8;s5s14;;s17;t3;s9d16;s12d17;s15;s10s17;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;/rC:1.7328,-.0038,0;2.5981,-.505,0;-4.3331,1.4874,0;;-.8675,.4975,0;-2.6003,1.4988,0;-3.4744,2.9977,0;-1.7394,3.0053,0;.8675,1.5027,0;4.3781,-.6021,0;.8675,.4975,0;3.4634,-1.0063,0;-3.47,1.9925,0;-1.735,2.0001,0;-2.6091,3.5092,0;-.8675,1.5027,0;4.5472,-2.2128,0;4.9526,-3.1269,0;-5.1961,.9824,0;0,2.0104,0;3.568,-2.0022,0;-2.6135,4.5092,0;5.0498,-1.3432,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9988,0;-3.9092,3.2445,0;-1.3068,3.256,0;1.3012,1.7514,0;4.4819,-.113,0;5.4097,-2.9242,0;4.4955,-3.3296,0;5.1553,-3.584,0;
Duplicates	DB16943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16943.sdf