CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07746 (7226)

Formula C₁₆H₁₆FNO₄S

MW 337.37

InChIKey MGUQWAOYPINSIT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.3493

PSA 91.85

MR 85.212

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.00641

PM7_Total_Energy_ev -4191.33746

PM7_Electronic_Energy_ev -30504.23368

PM7_Dipole_Debye 4.98541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 306.09

PM7_COSMO_Volue_cubic_ang 376.66

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.144824630396215

OPENEYE_Name 3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methyl-benzoic acid

SMILES c1cc(c(c(c1CC)C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F

Canonical_SMILES CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F

InChI 1/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

AuxInfo 1/1/N:15,14,16,1,3,4,5,6,2,9,8,11,12,10,7,13,22,17,18,21,19,20,23/E:(5,6)(7,8)(19,20)(21,22)/F:15,14,16,1,3,4,5,6,2,9,8,11,12,10,7,13,22,17,21,18,19,20,23/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s7;s9;;s8s15;s10;d13;;;s13;s11;s12s17d19d20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.6085,6.2681,0;-3.476,4.7656,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;1.735,2.0001,0;1.7328,-.0038,0;0,-2,0;0,-1,0;0,3.7604,0;2.5995,1.4976,0;-.366,5.1264,0;-1.366,3.3944,0;1.7379,3.0001,0;-4.3391,6.2656,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3057,6.0168,0;-2.607,3.763,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates DB07746

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.sdf

Formula	C₁₆H₁₆FNO₄S
MW	337.37
InChIKey	MGUQWAOYPINSIT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.3493
PSA	91.85
MR	85.212
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.00641
PM7_Total_Energy_ev	-4191.33746
PM7_Electronic_Energy_ev	-30504.23368
PM7_Dipole_Debye	4.98541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	306.09
PM7_COSMO_Volue_cubic_ang	376.66
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.144824630396215
OPENEYE_Name	3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methyl-benzoic acid
SMILES	c1cc(c(c(c1CC)C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F
Canonical_SMILES	CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
InChI	1/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,14,16,1,3,4,5,6,2,9,8,11,12,10,7,13,22,17,18,21,19,20,23/E:(5,6)(7,8)(19,20)(21,22)/F:15,14,16,1,3,4,5,6,2,9,8,11,12,10,7,13,22,17,21,18,19,20,23/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s7;s9;;s8s15;s10;d13;;;s13;s11;s12s17d19d20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.6085,6.2681,0;-3.476,4.7656,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;1.735,2.0001,0;1.7328,-.0038,0;0,-2,0;0,-1,0;0,3.7604,0;2.5995,1.4976,0;-.366,5.1264,0;-1.366,3.3944,0;1.7379,3.0001,0;-4.3391,6.2656,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3057,6.0168,0;-2.607,3.763,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	DB07746
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07746.sdf