CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08491 (8098)

Formula C₁₉H₂₁NO₆S

MW 391.44

InChIKey ARIRIZBKMKMEBD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 4.169

PSA 110.31

MR 97.6342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.62466

PM7_Total_Energy_ev -4749.76133

PM7_Electronic_Energy_ev -38024.70364

PM7_Dipole_Debye 7.2815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 439.12

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.3215

PM7_Electronigativity_ev 5.3215

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 3.166539444258079

OPENEYE_Name 2-[4-(4-phenoxyphenyl)sulfonyltetrahydropyran-4-yl]ethanehydroxamic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO

Canonical_SMILES ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1

InChI 1/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,11,12,13,18,20,21,25,22,23,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;s13s18;s13;d13;;;s16s17;s20;s10s11;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-7.4023,-3.7669,0;-6.7625,-2.9983,0;-7.0621,-4.7073,0;-5.7724,-3.1719,0;-6.072,-4.8809,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-5.4222,-4.1141,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;2.7506,-1.9356,0;1.4227,-3.0477,0;-1.8902,-.6996,0;-.3569,-1.9837,0;0,2.0104,0;3.3926,-2.7023,0;-3.6984,-4.4163,0;-1.1236,-1.3417,0;-7.8948,-3.6806,0;-6.9347,-2.5289,0;-7.3837,-5.0901,0;-5.4525,-2.7877,0;-5.902,-5.3511,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;3.8851,-2.616,0;

Duplicates DB08491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.sdf

Formula	C₁₉H₂₁NO₆S
MW	391.44
InChIKey	ARIRIZBKMKMEBD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	4.169
PSA	110.31
MR	97.6342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.62466
PM7_Total_Energy_ev	-4749.76133
PM7_Electronic_Energy_ev	-38024.70364
PM7_Dipole_Debye	7.2815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	439.12
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.3215
PM7_Electronigativity_ev	5.3215
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	3.166539444258079
OPENEYE_Name	2-[4-(4-phenoxyphenyl)sulfonyltetrahydropyran-4-yl]ethanehydroxamic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO
Canonical_SMILES	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1
InChI	1/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,11,12,13,18,20,21,25,22,23,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;s13s18;s13;d13;;;s16s17;s20;s10s11;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-7.4023,-3.7669,0;-6.7625,-2.9983,0;-7.0621,-4.7073,0;-5.7724,-3.1719,0;-6.072,-4.8809,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-5.4222,-4.1141,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;2.7506,-1.9356,0;1.4227,-3.0477,0;-1.8902,-.6996,0;-.3569,-1.9837,0;0,2.0104,0;3.3926,-2.7023,0;-3.6984,-4.4163,0;-1.1236,-1.3417,0;-7.8948,-3.6806,0;-6.9347,-2.5289,0;-7.3837,-5.0901,0;-5.4525,-2.7877,0;-5.902,-5.3511,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;3.8851,-2.616,0;
Duplicates	DB08491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08491.sdf