CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196825 (2539662)

Formula C₁₄H₁₅FINO₃S

MW 423.24

InChIKey FREYSIMBJXNWDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.9548

PSA 64.64

MR 87.825

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.30633

PM7_Total_Energy_ev -3859.34597

PM7_Electronic_Energy_ev -26220.66765

PM7_Dipole_Debye 2.63165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 322.09

PM7_COSMO_Volue_cubic_ang 379.37

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -5.5525

PM7_Electronigativity_ev 5.5525

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 4.2227443158471445

OPENEYE_Name pentyl 8-fluoro-3-iodo-quinoline-5-sulfonate

SMILES c1cc(c2cc(cnc2c1F)I)S(=O)(=O)OCCCCC

Canonical_SMILES CCCCCOS(=O)(=O)c1ccc(c2c1cc(I)cn2)F

InChI 1/C14H15FINO3S/c1-2-3-4-7-20-21(18,19)13-6-5-12(15)14-11(13)8-10(16)9-17-14/h5-6,8-9H,2-4,7H2,1H3

InChI_3D 1S/C14H15FINO3S/c1-2-3-4-7-20-21(18,19)13-6-5-12(15)14-11(13)8-10(16)9-17-14/h5-6,8-9H,2-4,7H2,1H3

AuxInfo 1/0/N:10,11,12,13,1,2,14,3,4,9,5,7,8,6,19,21,15,16,17,18,20/E:(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCCNOOOFSIHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;s10;s11;s12;s13;d4s6;;;s14;s7;s8d16d17s18;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;.879,-8.2493,0;.8779,-7.2493,0;.8768,-6.2493,0;.8758,-5.2493,0;.8747,-4.2493,0;2.6125,1.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8736,-3.2493,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;.379,-8.2498,0;1.379,-8.2488,0;.8795,-8.7493,0;1.3779,-7.2488,0;.3779,-7.2498,0;.3768,-6.2498,0;1.3768,-6.2488,0;.3758,-5.2498,0;1.3758,-5.2488,0;.3747,-4.2498,0;1.3747,-4.2488,0;

Duplicates CHEMBL5196825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.sdf

Formula	C₁₄H₁₅FINO₃S
MW	423.24
InChIKey	FREYSIMBJXNWDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.9548
PSA	64.64
MR	87.825
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.30633
PM7_Total_Energy_ev	-3859.34597
PM7_Electronic_Energy_ev	-26220.66765
PM7_Dipole_Debye	2.63165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	322.09
PM7_COSMO_Volue_cubic_ang	379.37
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-5.5525
PM7_Electronigativity_ev	5.5525
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	4.2227443158471445
OPENEYE_Name	pentyl 8-fluoro-3-iodo-quinoline-5-sulfonate
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)OCCCCC
Canonical_SMILES	CCCCCOS(=O)(=O)c1ccc(c2c1cc(I)cn2)F
InChI	1/C14H15FINO3S/c1-2-3-4-7-20-21(18,19)13-6-5-12(15)14-11(13)8-10(16)9-17-14/h5-6,8-9H,2-4,7H2,1H3
InChI_3D	1S/C14H15FINO3S/c1-2-3-4-7-20-21(18,19)13-6-5-12(15)14-11(13)8-10(16)9-17-14/h5-6,8-9H,2-4,7H2,1H3
AuxInfo	1/0/N:10,11,12,13,1,2,14,3,4,9,5,7,8,6,19,21,15,16,17,18,20/E:(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCCNOOOFSIHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;s10;s11;s12;s13;d4s6;;;s14;s7;s8d16d17s18;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:0,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;.879,-8.2493,0;.8779,-7.2493,0;.8768,-6.2493,0;.8758,-5.2493,0;.8747,-4.2493,0;2.6125,1.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8736,-3.2493,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;.379,-8.2498,0;1.379,-8.2488,0;.8795,-8.7493,0;1.3779,-7.2488,0;.3779,-7.2498,0;.3768,-6.2498,0;1.3768,-6.2488,0;.3758,-5.2498,0;1.3758,-5.2488,0;.3747,-4.2498,0;1.3747,-4.2488,0;
Duplicates	CHEMBL5196825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196825.sdf