CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194069 (2536641)

Formula C₁₂H₁₁FINO₃S

MW 395.19

InChIKey RXNVATVNLFCWPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

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 3.08

logP 4.173

PSA 64.64

MR 78.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.35976

PM7_Total_Energy_ev -3559.59857

PM7_Electronic_Energy_ev -22440.22854

PM7_Dipole_Debye 2.69975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 289.34

PM7_COSMO_Volue_cubic_ang 329.33

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -5.544

PM7_Electronigativity_ev 5.544

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 4.206944429236244

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

SMILES c1cc(c2cc(cnc2c1F)I)S(=O)(=O)OC(C)C

Canonical_SMILES CC(OS(=O)(=O)c1ccc(c2c1cc(I)cn2)F)C

InChI 1/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3

InChI_3D 1S/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,12,9,5,7,8,6,17,19,13,14,15,16,18/E:(1,2)(16,17)/CRV:19.6/rA:30nCCCCCCCCCCCCNOOOFSIHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;;s10s11;d4s6;;;s12;s7;s8d14d15s16;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/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;1.8739,-3.4982,0;-.1261,-3.5004,0;.8739,-3.4993,0;2.6125,1.5125,0;1.8718,-1.4982,0;-.1282,-1.5004,0;.8728,-2.4993,0;.8707,2.5185,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.8734,-2.9982,0;1.8744,-3.9982,0;2.3739,-3.4977,0;-.1266,-3.0004,0;-.1256,-4.0004,0;-.6261,-3.5009,0;.8744,-3.9993,0;

Duplicates CHEMBL5194069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.sdf

Formula	C₁₂H₁₁FINO₃S
MW	395.19
InChIKey	RXNVATVNLFCWPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
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	3.08
logP	4.173
PSA	64.64
MR	78.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.35976
PM7_Total_Energy_ev	-3559.59857
PM7_Electronic_Energy_ev	-22440.22854
PM7_Dipole_Debye	2.69975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	289.34
PM7_COSMO_Volue_cubic_ang	329.33
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-5.544
PM7_Electronigativity_ev	5.544
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	4.206944429236244
OPENEYE_Name	isopropyl 8-fluoro-3-iodo-quinoline-5-sulfonate
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)OC(C)C
Canonical_SMILES	CC(OS(=O)(=O)c1ccc(c2c1cc(I)cn2)F)C
InChI	1/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3
InChI_3D	1S/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,12,9,5,7,8,6,17,19,13,14,15,16,18/E:(1,2)(16,17)/CRV:19.6/rA:30nCCCCCCCCCCCCNOOOFSIHHHHHHHHHHH/rB:d1;;;s3;s5;s1d6;s2d5;d3s4;;;s10s11;d4s6;;;s12;s7;s8d14d15s16;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/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;1.8739,-3.4982,0;-.1261,-3.5004,0;.8739,-3.4993,0;2.6125,1.5125,0;1.8718,-1.4982,0;-.1282,-1.5004,0;.8728,-2.4993,0;.8707,2.5185,0;.8718,-1.4993,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.8734,-2.9982,0;1.8744,-3.9982,0;2.3739,-3.4977,0;-.1266,-3.0004,0;-.1256,-4.0004,0;-.6261,-3.5009,0;.8744,-3.9993,0;
Duplicates	CHEMBL5194069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194069.sdf