CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02610 (2889)

Formula C₁₄H₉F₅N₂O₃S

MW 380.3

InChIKey LRKSHOLYETXPGY-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.1315

PSA 97.64

MR 74.7096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.4453

PM7_Total_Energy_ev -5603.51154

PM7_Electronic_Energy_ev -33889.44368

PM7_Dipole_Debye 6.13988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 331.72

PM7_COSMO_Volue_cubic_ang 370.52

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -5.981

PM7_Electronigativity_ev 5.981

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 3.9844465359768324

OPENEYE_Name ~{N}-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F

InChI 1/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2

InChI_3D 1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)

AuxInfo 1/1/N:1,2,3,4,14,5,12,6,7,8,9,10,11,13,20,21,22,23,24,15,16,17,18,19,25/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(23,24)/F:m/E:m/CRV:25.6/rA:34nCCCCCCCCCCCCCCNNOOOFFFFFSHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s6;s7;d8;d9s10;s3d4;s5;s6;;s13s14;d13;;;s7;s8;s9;s10;s11;s12s15d18d19;s1;s2;s3;s4;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;1.7335,-3.9975,0;-.0015,-3.9975,0;1.7335,-5.0027,0;-.0015,-5.0027,0;.866,-5.5104,0;0,2.0104,0;0,-1,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;2.5988,-3.4962,0;-.8668,-3.4962,0;2.601,-5.5001,0;-.869,-5.5001,0;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;

Duplicates DB02610

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.sdf

Formula	C₁₄H₉F₅N₂O₃S
MW	380.3
InChIKey	LRKSHOLYETXPGY-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.1315
PSA	97.64
MR	74.7096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.4453
PM7_Total_Energy_ev	-5603.51154
PM7_Electronic_Energy_ev	-33889.44368
PM7_Dipole_Debye	6.13988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	331.72
PM7_COSMO_Volue_cubic_ang	370.52
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-5.981
PM7_Electronigativity_ev	5.981
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	3.9844465359768324
OPENEYE_Name	~{N}-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F
InChI	1/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2
InChI_3D	1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)
AuxInfo	1/1/N:1,2,3,4,14,5,12,6,7,8,9,10,11,13,20,21,22,23,24,15,16,17,18,19,25/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(23,24)/F:m/E:m/CRV:25.6/rA:34nCCCCCCCCCCCCCCNNOOOFFFFFSHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s6;s7;d8;d9s10;s3d4;s5;s6;;s13s14;d13;;;s7;s8;s9;s10;s11;s12s15d18d19;s1;s2;s3;s4;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;1.7335,-3.9975,0;-.0015,-3.9975,0;1.7335,-5.0027,0;-.0015,-5.0027,0;.866,-5.5104,0;0,2.0104,0;0,-1,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;2.5988,-3.4962,0;-.8668,-3.4962,0;2.601,-5.5001,0;-.869,-5.5001,0;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;
Duplicates	DB02610
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02610.sdf