CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11413 (9171)

Formula C₁₂H₁₄Cl₂FNO₄S

MW 358.21

InChIKey AYIRNRDRBQJXIF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.8532

PSA 91.85

MR 77.5365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.2303

PM7_Total_Energy_ev -4206.65461

PM7_Electronic_Energy_ev -28025.67718

PM7_Dipole_Debye 3.61985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 383.14

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 3.3022148900169204

OPENEYE_Name 2,2-dichloro-~{N}-[(1~{S},2~{R})-1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide

SMILES c1cc(ccc1C(C(CF)NC(=O)C(Cl)Cl)O)S(=O)(=O)C

Canonical_SMILES FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl

InChI 1/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,12,10,11,7,20,21,18,13,17,14,15,16,19/E:(2,3)(4,5)(13,14)(19,20)/F:m/E:m/CRV:21.6/rA:35cCCCCCCCCCCCCNOOOOFSClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s10;s7s12;d7;;;s10;s9;s6s8d15d16;s11;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s13;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-1,3.0104,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;0,4.0104,0;1,3.0104,0;1,-1,0;0,-4,0;0,3.0104,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.5,-3,0;.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;

Duplicates DB11413

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.sdf

Formula	C₁₂H₁₄Cl₂FNO₄S
MW	358.21
InChIKey	AYIRNRDRBQJXIF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.8532
PSA	91.85
MR	77.5365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.2303
PM7_Total_Energy_ev	-4206.65461
PM7_Electronic_Energy_ev	-28025.67718
PM7_Dipole_Debye	3.61985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	383.14
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	3.3022148900169204
OPENEYE_Name	2,2-dichloro-~{N}-[(1~{S},2~{R})-1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide
SMILES	c1cc(ccc1C(C(CF)NC(=O)C(Cl)Cl)O)S(=O)(=O)C
Canonical_SMILES	FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
InChI	1/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,12,10,11,7,20,21,18,13,17,14,15,16,19/E:(2,3)(4,5)(13,14)(19,20)/F:m/E:m/CRV:21.6/rA:35cCCCCCCCCCCCCNOOOOFSClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s10;s7s12;d7;;;s10;s9;s6s8d15d16;s11;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s13;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-1,3.0104,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;0,4.0104,0;1,3.0104,0;1,-1,0;0,-4,0;0,3.0104,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.5,-3,0;.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;
Duplicates	DB11413
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11413.sdf