CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186458 (2528311)

Formula C₁₅H₁₀FIN₂O₃S

MW 444.22

InChIKey FNVSLVCGTUWYPA-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.6387

PSA 87.67

MR 93.5547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.83696

PM7_Total_Energy_ev -4100.23348

PM7_Electronic_Energy_ev -28515.67317

PM7_Dipole_Debye 4.06152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.975

PM7_COSMO_Area_square_ang 313.47

PM7_COSMO_Volue_cubic_ang 384.17

PM7_Electron_Affinity_ev 1.975

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -5.613

PM7_Electronigativity_ev 5.613

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 4.3300946948873005

OPENEYE_Name 8-fluoro-~{N}-(3-hydroxyphenyl)-3-iodo-quinoline-5-sulfonamide

SMILES c1cc(cc(c1)O)NS(=O)(=O)c2ccc(c3c2cc(cn3)I)F

Canonical_SMILES Oc1cccc(c1)NS(=O)(=O)c1ccc(c2c1cc(I)cn2)F

InChI 1/C15H10FIN2O3S/c16-13-4-5-14(12-6-9(17)8-18-15(12)13)23(21,22)19-10-2-1-3-11(20)7-10/h1-8,19-20H

InChI_3D 1S/C15H10FIN2O3S/c16-13-4-5-14(12-6-9(17)8-18-15(12)13)23(21,22)19-10-2-1-3-11(20)7-10/h1-8,19-20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,13,14,10,21,23,16,17,20,18,19,22/E:(21,22)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCNNOOOFSIHHHHHHHHHH/rB:d1;s1;;d4;;;;s6;s9;s2d7;d3s7;s4d10;s5d9;d6s8;d8s10;s11;;;s12;s13;s14s17d18d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;/rC:-1.5047,-5.6307,0;-.6413,-5.1259,0;-2.3765,-5.1302,0;0,1.0089,0;;2.6039,-.5053,0;-1.5128,-3.6255,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;-.641,-4.1259,0;-2.3849,-4.1251,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-3.2522,-3.6273,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-1.5027,-6.1307,0;-.2077,-5.3749,0;-2.8081,-5.3826,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.5125,-3.1255,0;3.9191,1.2491,0;1.3069,-3.4988,0;-3.6846,-3.8784,0;

Duplicates CHEMBL5186458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.sdf

Formula	C₁₅H₁₀FIN₂O₃S
MW	444.22
InChIKey	FNVSLVCGTUWYPA-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.6387
PSA	87.67
MR	93.5547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.83696
PM7_Total_Energy_ev	-4100.23348
PM7_Electronic_Energy_ev	-28515.67317
PM7_Dipole_Debye	4.06152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.975
PM7_COSMO_Area_square_ang	313.47
PM7_COSMO_Volue_cubic_ang	384.17
PM7_Electron_Affinity_ev	1.975
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-5.613
PM7_Electronigativity_ev	5.613
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	4.3300946948873005
OPENEYE_Name	8-fluoro-~{N}-(3-hydroxyphenyl)-3-iodo-quinoline-5-sulfonamide
SMILES	c1cc(cc(c1)O)NS(=O)(=O)c2ccc(c3c2cc(cn3)I)F
Canonical_SMILES	Oc1cccc(c1)NS(=O)(=O)c1ccc(c2c1cc(I)cn2)F
InChI	1/C15H10FIN2O3S/c16-13-4-5-14(12-6-9(17)8-18-15(12)13)23(21,22)19-10-2-1-3-11(20)7-10/h1-8,19-20H
InChI_3D	1S/C15H10FIN2O3S/c16-13-4-5-14(12-6-9(17)8-18-15(12)13)23(21,22)19-10-2-1-3-11(20)7-10/h1-8,19-20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,11,12,9,13,14,10,21,23,16,17,20,18,19,22/E:(21,22)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCNNOOOFSIHHHHHHHHHH/rB:d1;s1;;d4;;;;s6;s9;s2d7;d3s7;s4d10;s5d9;d6s8;d8s10;s11;;;s12;s13;s14s17d18d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;/rC:-1.5047,-5.6307,0;-.6413,-5.1259,0;-2.3765,-5.1302,0;0,1.0089,0;;2.6039,-.5053,0;-1.5128,-3.6255,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;-.641,-4.1259,0;-2.3849,-4.1251,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-3.2522,-3.6273,0;.8707,2.5185,0;.8726,-2.2493,0;4.3437,-.5122,0;-1.5027,-6.1307,0;-.2077,-5.3749,0;-2.8081,-5.3826,0;-.4338,1.2576,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.5125,-3.1255,0;3.9191,1.2491,0;1.3069,-3.4988,0;-3.6846,-3.8784,0;
Duplicates	CHEMBL5186458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186458.sdf