CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109865 (10630)

Formula C₁₅H₉F₂NO₃S

MW 321.3

InChIKey DRGMQNAKYOITLD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.1005

PSA 71.62

MR 78.0687

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.63373

PM7_Total_Energy_ev -4143.67762

PM7_Electronic_Energy_ev -26906.04685

PM7_Dipole_Debye 3.98589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 280.44

PM7_COSMO_Volue_cubic_ang 323.52

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 3.565357857402692

OPENEYE_Name 2',7'-difluoro-1,1-dioxo-spiro[1,2-thiazolidine-4,9'-fluorene]-3-one

SMILES c1cc(cc2c1-c3ccc(cc3C24C(=O)NS(=O)(=O)C4)F)F

Canonical_SMILES Fc1ccc2c(c1)C1(CS(=O)(=O)NC1=O)c1c2ccc(c1)F

InChI 1/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)

AuxInfo 1/1/N:3,4,1,2,5,6,14,11,12,7,8,9,10,13,15,20,21,16,17,18,19,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(20,21)/F:m/E:m/CRV:22.6/rA:31nCCCCCCCCCCCCCCCNOOOFFSHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;;;s9s10s13s14;s13;d13;;;s11;s12;s14s16d18d19;s1;s2;s3;s4;s5;s6;s14;s14;s16;/rC:;1.5646,-1.7377,0;-.5,.866,0;2.3736,-2.3255,0;1,1.7321,0;3.3917,-.9242,0;1,0,0;1.6691,-.7431,0;1.5,.866,0;2.5827,-.3364,0;0,1.7321,0;3.2872,-1.9187,0;2.3736,1.6526,0;3.4563,.4502,0;2.4781,.6581,0;3.2872,2.0594,0;1.5076,2.1526,0;4.6254,2.0594,0;4.7653,.7284,0;-.5,2.5981,0;4.0962,-2.5065,0;3.9563,1.3162,0;-.25,-.433,0;1.1078,-1.941,0;-1,.866,0;2.3214,-2.8227,0;1.25,2.1651,0;3.8485,-.7208,0;3.9131,.2468,0;3.3018,-.0253,0;3.3911,2.5484,0;

Duplicates CHEMBL109865

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.sdf

Formula	C₁₅H₉F₂NO₃S
MW	321.3
InChIKey	DRGMQNAKYOITLD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.1005
PSA	71.62
MR	78.0687
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.63373
PM7_Total_Energy_ev	-4143.67762
PM7_Electronic_Energy_ev	-26906.04685
PM7_Dipole_Debye	3.98589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	280.44
PM7_COSMO_Volue_cubic_ang	323.52
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	3.565357857402692
OPENEYE_Name	2',7'-difluoro-1,1-dioxo-spiro[1,2-thiazolidine-4,9'-fluorene]-3-one
SMILES	c1cc(cc2c1-c3ccc(cc3C24C(=O)NS(=O)(=O)C4)F)F
Canonical_SMILES	Fc1ccc2c(c1)C1(CS(=O)(=O)NC1=O)c1c2ccc(c1)F
InChI	1/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)
AuxInfo	1/1/N:3,4,1,2,5,6,14,11,12,7,8,9,10,13,15,20,21,16,17,18,19,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(20,21)/F:m/E:m/CRV:22.6/rA:31nCCCCCCCCCCCCCCCNOOOFFSHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;;;s9s10s13s14;s13;d13;;;s11;s12;s14s16d18d19;s1;s2;s3;s4;s5;s6;s14;s14;s16;/rC:;1.5646,-1.7377,0;-.5,.866,0;2.3736,-2.3255,0;1,1.7321,0;3.3917,-.9242,0;1,0,0;1.6691,-.7431,0;1.5,.866,0;2.5827,-.3364,0;0,1.7321,0;3.2872,-1.9187,0;2.3736,1.6526,0;3.4563,.4502,0;2.4781,.6581,0;3.2872,2.0594,0;1.5076,2.1526,0;4.6254,2.0594,0;4.7653,.7284,0;-.5,2.5981,0;4.0962,-2.5065,0;3.9563,1.3162,0;-.25,-.433,0;1.1078,-1.941,0;-1,.866,0;2.3214,-2.8227,0;1.25,2.1651,0;3.8485,-.7208,0;3.9131,.2468,0;3.3018,-.0253,0;3.3911,2.5484,0;
Duplicates	CHEMBL109865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109865.sdf