CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111856 (12946)

Formula C₁₈H₁₉FN₂O₆S

MW 410.42

InChIKey ZBRHTUMWSDPCMI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.8135

PSA 122.34

MR 95.5869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.4673

PM7_Total_Energy_ev -5251.58598

PM7_Electronic_Energy_ev -40015.09008

PM7_Dipole_Debye 6.95132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 376.46

PM7_COSMO_Volue_cubic_ang 446.97

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.2795764501706084

OPENEYE_Name 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]tetrahydropyran-4-carbohydroxamic acid

SMILES c1cc(ccc1Oc2ccc(cc2)S(=O)(=O)NC3(CCOCC3)C(=O)NO)F

Canonical_SMILES ONC(=O)C1(CCOCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)F

InChI 1/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)/f/h20H

InChI_3D 1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,14,15,16,17,11,9,10,12,13,18,27,19,20,21,25,22,23,24,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s13s14s15;s13;s18;d13;;;s16s17;s19;s9s10;s11;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s25;/rC:.0739,-9.0328,0;-1.2563,-7.9189,0;-.4766,-5.6436,0;1.1532,-5.0486,0;-.5715,-9.8035,0;-1.9016,-8.6895,0;-.8213,-4.6993,0;.8085,-4.1043,0;-.2718,-8.0944,0;.5089,-5.8134,0;-1.5625,-9.6357,0;-.1805,-3.9249,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-1.1236,-1.3417,0;.7807,-2.281,0;-1.72,-2.624,0;.1587,-1.9381,0;0,2.0104,0;2.7506,-1.9356,0;.8518,-6.7528,0;-2.2046,-10.4024,0;-.7807,-2.281,0;.5665,-9.1185,0;-1.427,-7.4489,0;-.7971,-6.0274,0;1.6455,-5.1356,0;-.3986,-10.2726,0;-2.3939,-8.6017,0;-1.3141,-4.6144,0;1.1306,-3.7219,0;-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;2.28,-.6993,0;-1.6161,-1.2553,0;3.2431,-1.8493,0;

Duplicates CHEMBL111856

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.sdf

Formula	C₁₈H₁₉FN₂O₆S
MW	410.42
InChIKey	ZBRHTUMWSDPCMI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.8135
PSA	122.34
MR	95.5869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.4673
PM7_Total_Energy_ev	-5251.58598
PM7_Electronic_Energy_ev	-40015.09008
PM7_Dipole_Debye	6.95132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	376.46
PM7_COSMO_Volue_cubic_ang	446.97
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.2795764501706084
OPENEYE_Name	4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]tetrahydropyran-4-carbohydroxamic acid
SMILES	c1cc(ccc1Oc2ccc(cc2)S(=O)(=O)NC3(CCOCC3)C(=O)NO)F
Canonical_SMILES	ONC(=O)C1(CCOCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)F
InChI	1/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)/f/h20H
InChI_3D	1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,14,15,16,17,11,9,10,12,13,18,27,19,20,21,25,22,23,24,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s13s14s15;s13;s18;d13;;;s16s17;s19;s9s10;s11;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s25;/rC:.0739,-9.0328,0;-1.2563,-7.9189,0;-.4766,-5.6436,0;1.1532,-5.0486,0;-.5715,-9.8035,0;-1.9016,-8.6895,0;-.8213,-4.6993,0;.8085,-4.1043,0;-.2718,-8.0944,0;.5089,-5.8134,0;-1.5625,-9.6357,0;-.1805,-3.9249,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;-1.1236,-1.3417,0;.7807,-2.281,0;-1.72,-2.624,0;.1587,-1.9381,0;0,2.0104,0;2.7506,-1.9356,0;.8518,-6.7528,0;-2.2046,-10.4024,0;-.7807,-2.281,0;.5665,-9.1185,0;-1.427,-7.4489,0;-.7971,-6.0274,0;1.6455,-5.1356,0;-.3986,-10.2726,0;-2.3939,-8.6017,0;-1.3141,-4.6144,0;1.1306,-3.7219,0;-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;2.28,-.6993,0;-1.6161,-1.2553,0;3.2431,-1.8493,0;
Duplicates	CHEMBL111856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111856.sdf