CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191525 (2533861)

Formula C₁₆H₁₁FN₂O₃S

MW 330.33

InChIKey YGEWBHASCYHHKW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.4051

PSA 96.53

MR 83.9747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.65132

PM7_Total_Energy_ev -4013.31893

PM7_Electronic_Energy_ev -25630.25324

PM7_Dipole_Debye 6.13851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -1.509

PM7_COSMO_Area_square_ang 327.1

PM7_COSMO_Volue_cubic_ang 357.09

PM7_Electron_Affinity_ev 1.509

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 3.5957155612244898

OPENEYE_Name 6-fluoro-~{N}-(5-methoxybenzothiophene-2-carbonyl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)F)C(=O)NC(=O)c2cc3cc(ccc3s2)OC

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cccc(n1)F

InChI 1/C16H11FN2O3S/c1-22-10-5-6-12-9(7-10)8-13(23-12)16(21)19-15(20)11-3-2-4-14(17)18-11/h2-8H,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C16H11FN2O3S/c1-22-10-5-6-12-9(7-10)8-13(23-12)16(21)19-15(20)11-3-2-4-14(17)18-11/h2-8H,1H3,(H,19,20,21)

AuxInfo 1/1/N:16,1,4,5,2,3,6,7,8,9,11,10,12,13,14,15,22,17,18,19,20,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHH/rB:;d2;d1;s1;;;s6s7;s2d6;s3d8;s4;d7;d5;s11;s12;;d11s13;s14s15;d14;d15;s9s16;s13;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;/rC:;-6.9192,-.5943,0;-5.9134,-.5972,0;-.8675,.4975,0;.8675,.4975,0;-6.9245,1.1419,0;-5.2529,1.8993,0;-5.9245,1.1488,0;-7.4247,.2753,0;-5.4184,.2783,0;-.8675,1.5027,0;-4.3316,1.4925,0;.8675,1.5027,0;-1.735,2.0001,0;-3.467,1.995,0;-8.9233,-.5931,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;-8.4247,.2737,0;1.735,2.0001,0;-4.434,.4907,0;0,-.5,0;-7.1691,-1.0273,0;-5.6621,-1.0294,0;-1.3001,.2469,0;1.3001,.2469,0;-7.176,1.574,0;-5.3584,2.3881,0;-8.4899,-.8424,0;-9.3567,-.3438,0;-9.1726,-1.0265,0;-2.5981,.9976,0;

Duplicates CHEMBL5191525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.sdf

Formula	C₁₆H₁₁FN₂O₃S
MW	330.33
InChIKey	YGEWBHASCYHHKW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.4051
PSA	96.53
MR	83.9747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.65132
PM7_Total_Energy_ev	-4013.31893
PM7_Electronic_Energy_ev	-25630.25324
PM7_Dipole_Debye	6.13851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-1.509
PM7_COSMO_Area_square_ang	327.1
PM7_COSMO_Volue_cubic_ang	357.09
PM7_Electron_Affinity_ev	1.509
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	3.5957155612244898
OPENEYE_Name	6-fluoro-~{N}-(5-methoxybenzothiophene-2-carbonyl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)F)C(=O)NC(=O)c2cc3cc(ccc3s2)OC
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)NC(=O)c1cccc(n1)F
InChI	1/C16H11FN2O3S/c1-22-10-5-6-12-9(7-10)8-13(23-12)16(21)19-15(20)11-3-2-4-14(17)18-11/h2-8H,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C16H11FN2O3S/c1-22-10-5-6-12-9(7-10)8-13(23-12)16(21)19-15(20)11-3-2-4-14(17)18-11/h2-8H,1H3,(H,19,20,21)
AuxInfo	1/1/N:16,1,4,5,2,3,6,7,8,9,11,10,12,13,14,15,22,17,18,19,20,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHH/rB:;d2;d1;s1;;;s6s7;s2d6;s3d8;s4;d7;d5;s11;s12;;d11s13;s14s15;d14;d15;s9s16;s13;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;/rC:;-6.9192,-.5943,0;-5.9134,-.5972,0;-.8675,.4975,0;.8675,.4975,0;-6.9245,1.1419,0;-5.2529,1.8993,0;-5.9245,1.1488,0;-7.4247,.2753,0;-5.4184,.2783,0;-.8675,1.5027,0;-4.3316,1.4925,0;.8675,1.5027,0;-1.735,2.0001,0;-3.467,1.995,0;-8.9233,-.5931,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;-8.4247,.2737,0;1.735,2.0001,0;-4.434,.4907,0;0,-.5,0;-7.1691,-1.0273,0;-5.6621,-1.0294,0;-1.3001,.2469,0;1.3001,.2469,0;-7.176,1.574,0;-5.3584,2.3881,0;-8.4899,-.8424,0;-9.3567,-.3438,0;-9.1726,-1.0265,0;-2.5981,.9976,0;
Duplicates	CHEMBL5191525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191525.sdf