CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193408 (2535904)

Formula C₁₃H₉FIN₃O₃S

MW 433.2

InChIKey VRNAMGPYWFJMKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.2295

PSA 93.47

MR 86.5587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.29359

PM7_Total_Energy_ev -4025.55242

PM7_Electronic_Energy_ev -26887.84928

PM7_Dipole_Debye 3.10969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -2.06

PM7_COSMO_Area_square_ang 309.37

PM7_COSMO_Volue_cubic_ang 359.92

PM7_Electron_Affinity_ev 2.06

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -5.658

PM7_Electronigativity_ev 5.658

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 4.448716509171762

OPENEYE_Name 8-fluoro-3-iodo-~{N}-(5-methylisoxazol-4-yl)quinoline-5-sulfonamide

SMILES c1cc(c2cc(cnc2c1F)I)S(=O)(=O)Nc3cnoc3C

Canonical_SMILES Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)Nc1cnoc1C

InChI 1/C13H9FIN3O3S/c1-7-11(6-17-21-7)18-22(19,20)12-3-2-10(14)13-9(12)4-8(15)5-16-13/h2-6,18H,1H3

InChI_3D 1S/C13H9FIN3O3S/c1-7-11(6-17-21-7)18-22(19,20)12-3-2-10(14)13-9(12)4-8(15)5-16-13/h2-6,18H,1H3

AuxInfo 1/0/N:13,1,2,3,5,4,12,11,6,9,8,10,7,20,22,14,15,16,17,18,19,21/E:(19,20)/CRV:22.6/rA:31nCCCCCCCCCCCCCNNNOOOFSIHHHHHHHHH/rB:d1;;;;s3;s6;s4;s1d7;s2d6;d3s5;d8;s12;d5s7;d4;s8;;;s12s15;s9;s10s16d17d18;s11;s1;s2;s3;s4;s5;s13;s13;s13;s16;/rC:0,1.0089,0;;2.6039,-.5053,0;-.9077,-3.3451,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.0082,-3.7502,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;-.0966,-4.7447,0;.6484,-5.4117,0;2.6125,1.5125,0;-1.5779,-4.0893,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.0739,-4.9583,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.0123,-2.8561,0;3.9191,1.2491,0;.9819,-5.0392,0;.3149,-5.7842,0;1.0209,-5.7452,0;1.3069,-3.4988,0;

Duplicates CHEMBL5193408

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.sdf

Formula	C₁₃H₉FIN₃O₃S
MW	433.2
InChIKey	VRNAMGPYWFJMKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.2295
PSA	93.47
MR	86.5587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.29359
PM7_Total_Energy_ev	-4025.55242
PM7_Electronic_Energy_ev	-26887.84928
PM7_Dipole_Debye	3.10969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-2.06
PM7_COSMO_Area_square_ang	309.37
PM7_COSMO_Volue_cubic_ang	359.92
PM7_Electron_Affinity_ev	2.06
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-5.658
PM7_Electronigativity_ev	5.658
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	4.448716509171762
OPENEYE_Name	8-fluoro-3-iodo-~{N}-(5-methylisoxazol-4-yl)quinoline-5-sulfonamide
SMILES	c1cc(c2cc(cnc2c1F)I)S(=O)(=O)Nc3cnoc3C
Canonical_SMILES	Ic1cnc2c(c1)c(ccc2F)S(=O)(=O)Nc1cnoc1C
InChI	1/C13H9FIN3O3S/c1-7-11(6-17-21-7)18-22(19,20)12-3-2-10(14)13-9(12)4-8(15)5-16-13/h2-6,18H,1H3
InChI_3D	1S/C13H9FIN3O3S/c1-7-11(6-17-21-7)18-22(19,20)12-3-2-10(14)13-9(12)4-8(15)5-16-13/h2-6,18H,1H3
AuxInfo	1/0/N:13,1,2,3,5,4,12,11,6,9,8,10,7,20,22,14,15,16,17,18,19,21/E:(19,20)/CRV:22.6/rA:31nCCCCCCCCCCCCCNNNOOOFSIHHHHHHHHH/rB:d1;;;;s3;s6;s4;s1d7;s2d6;d3s5;d8;s12;d5s7;d4;s8;;;s12s15;s9;s10s16d17d18;s11;s1;s2;s3;s4;s5;s13;s13;s13;s16;/rC:0,1.0089,0;;2.6039,-.5053,0;-.9077,-3.3451,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.0082,-3.7502,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;-.0966,-4.7447,0;.6484,-5.4117,0;2.6125,1.5125,0;-1.5779,-4.0893,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.0739,-4.9583,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.0123,-2.8561,0;3.9191,1.2491,0;.9819,-5.0392,0;.3149,-5.7842,0;1.0209,-5.7452,0;1.3069,-3.4988,0;
Duplicates	CHEMBL5193408
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193408.sdf