CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07285 (6698)

Formula C₁₁H₁₂F₂O₅S

MW 294.27

InChIKey OBQLOVWIRUXBAW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.6581

PSA 89.05

MR 62.3228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.47264

PM7_Total_Energy_ev -4097.54343

PM7_Electronic_Energy_ev -24417.82466

PM7_Dipole_Debye 7.71348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 273.66

PM7_COSMO_Volue_cubic_ang 304.17

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 2.8677974954019256

OPENEYE_Name (3~{R})-4,4-difluoro-3-(4-methoxyphenyl)sulfonyl-butanoic acid

SMILES c1cc(ccc1OC)S(=O)(=O)C(CC(=O)O)C(F)F

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O

InChI 1/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,17,18,12,15,13,14,16,19/E:(2,3)(4,5)(12,13)(14,15)(16,17)/F:8,1,2,3,4,9,5,6,10,7,11,17,18,15,12,13,14,16,19/E:(2,3)(4,5)(12,13)(16,17)/CRV:19.6/rA:31cCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;d7;;;s7;s5s8;s11;s11;s6s10d13d14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,4.0104,0;.866,-1.5,0;1,4.0104,0;0,4.0104,0;-1,4.0104,0;2.5,3.1444,0;-1,3.0104,0;1,3.0104,0;2.5,4.8764,0;0,-1,0;-1,3.0104,0;-1,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1,3.5104,0;1,4.5104,0;0,4.5104,0;-1.5,4.0104,0;3,4.8764,0;

Duplicates DB07285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.sdf

Formula	C₁₁H₁₂F₂O₅S
MW	294.27
InChIKey	OBQLOVWIRUXBAW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.6581
PSA	89.05
MR	62.3228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.47264
PM7_Total_Energy_ev	-4097.54343
PM7_Electronic_Energy_ev	-24417.82466
PM7_Dipole_Debye	7.71348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	273.66
PM7_COSMO_Volue_cubic_ang	304.17
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	2.8677974954019256
OPENEYE_Name	(3~{R})-4,4-difluoro-3-(4-methoxyphenyl)sulfonyl-butanoic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)C(CC(=O)O)C(F)F
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O
InChI	1/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,17,18,12,15,13,14,16,19/E:(2,3)(4,5)(12,13)(14,15)(16,17)/F:8,1,2,3,4,9,5,6,10,7,11,17,18,15,12,13,14,16,19/E:(2,3)(4,5)(12,13)(16,17)/CRV:19.6/rA:31cCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;d7;;;s7;s5s8;s11;s11;s6s10d13d14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,4.0104,0;.866,-1.5,0;1,4.0104,0;0,4.0104,0;-1,4.0104,0;2.5,3.1444,0;-1,3.0104,0;1,3.0104,0;2.5,4.8764,0;0,-1,0;-1,3.0104,0;-1,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1,3.5104,0;1,4.5104,0;0,4.5104,0;-1.5,4.0104,0;3,4.8764,0;
Duplicates	DB07285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07285.sdf