CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07290 (6704)

Formula C₁₄H₁₉FN₂O₅S

MW 346.37

InChIKey LUCFRFDOOYLALP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.5756

PSA 113.11

MR 78.8059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.21476

PM7_Total_Energy_ev -4466.19452

PM7_Electronic_Energy_ev -32852.25929

PM7_Dipole_Debye 4.11793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 313.76

PM7_COSMO_Volue_cubic_ang 385.72

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 3.212208700141289

OPENEYE_Name (2~{R})-2-[(4-fluoro-3-methyl-phenyl)sulfonylamino]-2-tetrahydropyran-4-yl-ethanehydroxamic acid

SMILES c1cc(cc(c1F)C)S(=O)(=O)NC(C(=O)NO)C2CCOCC2

Canonical_SMILES ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F

InChI 1/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1

AuxInfo 1/1/N:13,2,1,8,9,10,11,3,4,12,6,5,14,7,22,15,16,17,21,18,19,20,23/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:42cCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;s8s9;s4;s7s12;s7;s14;d7;;;s10s11;s15;s5;s6s16d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s21;/rC:5.0759,-.6472,0;4.0858,-.8208,0;4.3855,-2.5297,0;5.3756,-2.3561,0;5.7158,-1.4158,0;3.7356,-1.7629,0;.3569,-1.9837,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.0187,-3.1219,0;1.1236,-1.3417,0;.5296,-2.9687,0;1.7656,-2.1083,0;-.5824,-1.6408,0;2.9233,-2.9206,0;2.5779,-.9507,0;0,2.0104,0;-.2371,-3.6107,0;6.7007,-1.2431,0;2.7506,-1.9356,0;5.2481,-.1778,0;3.7659,-.4365,0;4.2154,-2.9999,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.6359,-3.4434,0;6.4016,-2.8003,0;6.3403,-3.5047,0;1.5069,-1.0206,0;.9993,-3.1402,0;1.5942,-2.578,0;-.1507,-4.1032,0;

Duplicates DB07290

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.sdf

Formula	C₁₄H₁₉FN₂O₅S
MW	346.37
InChIKey	LUCFRFDOOYLALP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.5756
PSA	113.11
MR	78.8059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.21476
PM7_Total_Energy_ev	-4466.19452
PM7_Electronic_Energy_ev	-32852.25929
PM7_Dipole_Debye	4.11793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	313.76
PM7_COSMO_Volue_cubic_ang	385.72
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	3.212208700141289
OPENEYE_Name	(2~{R})-2-[(4-fluoro-3-methyl-phenyl)sulfonylamino]-2-tetrahydropyran-4-yl-ethanehydroxamic acid
SMILES	c1cc(cc(c1F)C)S(=O)(=O)NC(C(=O)NO)C2CCOCC2
Canonical_SMILES	ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F
InChI	1/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
AuxInfo	1/1/N:13,2,1,8,9,10,11,3,4,12,6,5,14,7,22,15,16,17,21,18,19,20,23/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:42cCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;s8s9;s4;s7s12;s7;s14;d7;;;s10s11;s15;s5;s6s16d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s21;/rC:5.0759,-.6472,0;4.0858,-.8208,0;4.3855,-2.5297,0;5.3756,-2.3561,0;5.7158,-1.4158,0;3.7356,-1.7629,0;.3569,-1.9837,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.0187,-3.1219,0;1.1236,-1.3417,0;.5296,-2.9687,0;1.7656,-2.1083,0;-.5824,-1.6408,0;2.9233,-2.9206,0;2.5779,-.9507,0;0,2.0104,0;-.2371,-3.6107,0;6.7007,-1.2431,0;2.7506,-1.9356,0;5.2481,-.1778,0;3.7659,-.4365,0;4.2154,-2.9999,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.6359,-3.4434,0;6.4016,-2.8003,0;6.3403,-3.5047,0;1.5069,-1.0206,0;.9993,-3.1402,0;1.5942,-2.578,0;-.1507,-4.1032,0;
Duplicates	DB07290
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07290.sdf