CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07503 (6957)

Formula C₁₁H₅F₂NO₄S

MW 285.22

InChIKey SRLVNYDXMUGOFI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.6608

PSA 89.93

MR 65.3327

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.21088

PM7_Total_Energy_ev -3893.72801

PM7_Electronic_Energy_ev -21067.32133

PM7_Dipole_Debye 2.56215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 258.69

PM7_COSMO_Volue_cubic_ang 274.68

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.642

PM7_Electronigativity_ev 5.642

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 3.9780259935016247

OPENEYE_Name (5~{Z})-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]thiazolidine-2,4-dione

SMILES c1cc2c(cc1C=C3C(=O)NC(=O)S3)OC(O2)(F)F

Canonical_SMILES O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(O3)(F)F)/S1

InChI 1/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/f/h14H

InChI_3D 1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-

AuxInfo 1/1/N:1,2,3,10,4,5,6,7,8,9,11,17,18,12,13,14,15,16,19/E:(12,13)/F:m/E:m/rA:24nCCCCCCCCCCCNOOOOFFSHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;s8s9;d8;d9;s5s11;s6s11;s11;s11;s7s9;s1;s2;s3;s10;s12;/rC:-2.4222,2.5504,0;-2.636,3.5331,0;-.7235,2.9095,0;-1.466,2.2386,0;-1.8841,4.2009,0;-.9266,3.8887,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.9249,5.5182,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.8829,5.2079,0;-.3337,4.7028,0;-1.3308,6.4322,0;-.0584,6.0174,0;.5007,1.5426,0;-2.7932,2.2151,0;-3.1114,3.6881,0;-.2482,2.7543,0;-1.6291,.9258,0;1.2948,-.4048,0;

Duplicates DB07503

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.sdf

Formula	C₁₁H₅F₂NO₄S
MW	285.22
InChIKey	SRLVNYDXMUGOFI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.6608
PSA	89.93
MR	65.3327
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.21088
PM7_Total_Energy_ev	-3893.72801
PM7_Electronic_Energy_ev	-21067.32133
PM7_Dipole_Debye	2.56215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	258.69
PM7_COSMO_Volue_cubic_ang	274.68
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.642
PM7_Electronigativity_ev	5.642
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	3.9780259935016247
OPENEYE_Name	(5~{Z})-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1C=C3C(=O)NC(=O)S3)OC(O2)(F)F
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(O3)(F)F)/S1
InChI	1/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/f/h14H
InChI_3D	1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-
AuxInfo	1/1/N:1,2,3,10,4,5,6,7,8,9,11,17,18,12,13,14,15,16,19/E:(12,13)/F:m/E:m/rA:24nCCCCCCCCCCCNOOOOFFSHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;s8s9;d8;d9;s5s11;s6s11;s11;s11;s7s9;s1;s2;s3;s10;s12;/rC:-2.4222,2.5504,0;-2.636,3.5331,0;-.7235,2.9095,0;-1.466,2.2386,0;-1.8841,4.2009,0;-.9266,3.8887,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.9249,5.5182,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.8829,5.2079,0;-.3337,4.7028,0;-1.3308,6.4322,0;-.0584,6.0174,0;.5007,1.5426,0;-2.7932,2.2151,0;-3.1114,3.6881,0;-.2482,2.7543,0;-1.6291,.9258,0;1.2948,-.4048,0;
Duplicates	DB07503
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07503.sdf