CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02049 (2304)

Formula C₁₉H₂₀ClNO₆S

MW 425.88

InChIKey QOPFTBAEAJQKSY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

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 2.31

logP 4.8224

PSA 110.31

MR 102.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.95529

PM7_Total_Energy_ev -5003.26868

PM7_Electronic_Energy_ev -40010.80423

PM7_Dipole_Debye 5.42007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 385.25

PM7_COSMO_Volue_cubic_ang 461.5

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 3.3581715475246403

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

SMILES c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO

Canonical_SMILES ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl

InChI 1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

AuxInfo 1/1/N:7,8,3,4,1,2,5,6,14,15,16,17,19,12,10,9,11,13,18,28,20,21,25,22,23,24,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;s13s18;s13;d13;;;s16s17;s20;s9s10;s11s18d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.8515,-6.1005,0;-4.4813,-6.6955,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-2.5068,-7.0448,0;-4.1366,-7.6397,0;-3.0564,-3.6496,0;-3.837,-5.9307,0;-1.7656,-2.1083,0;-3.1476,-7.8192,0;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;-4.18,-4.9913,0;-1.1236,-1.3417,0;-2.8047,-8.7585,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.5311,-5.7167,0;-4.9737,-6.6084,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-2.0141,-7.1296,0;-4.4588,-8.0221,0;-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 DB02049

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.sdf

Formula	C₁₉H₂₀ClNO₆S
MW	425.88
InChIKey	QOPFTBAEAJQKSY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
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	2.31
logP	4.8224
PSA	110.31
MR	102.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.95529
PM7_Total_Energy_ev	-5003.26868
PM7_Electronic_Energy_ev	-40010.80423
PM7_Dipole_Debye	5.42007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	385.25
PM7_COSMO_Volue_cubic_ang	461.5
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	3.3581715475246403
OPENEYE_Name	2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyltetrahydropyran-4-yl]ethanehydroxamic acid
SMILES	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO
Canonical_SMILES	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
InChI	1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
AuxInfo	1/1/N:7,8,3,4,1,2,5,6,14,15,16,17,19,12,10,9,11,13,18,28,20,21,25,22,23,24,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;s13s18;s13;d13;;;s16s17;s20;s9s10;s11s18d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.8515,-6.1005,0;-4.4813,-6.6955,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-2.5068,-7.0448,0;-4.1366,-7.6397,0;-3.0564,-3.6496,0;-3.837,-5.9307,0;-1.7656,-2.1083,0;-3.1476,-7.8192,0;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;-4.18,-4.9913,0;-1.1236,-1.3417,0;-2.8047,-8.7585,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.5311,-5.7167,0;-4.9737,-6.6084,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-2.0141,-7.1296,0;-4.4588,-8.0221,0;-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	DB02049
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02049.sdf