CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08490 (8097)

Formula C₁₉H₂₀ClNO₆S

MW 425.88

InChIKey ROSNVSQTEGHUKU-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 2.3

logP 4.6799

PSA 110.31

MR 102.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.17429

PM7_Total_Energy_ev -5003.47449

PM7_Electronic_Energy_ev -39227.05171

PM7_Dipole_Debye 5.00993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 392.74

PM7_COSMO_Volue_cubic_ang 461.34

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.2963313062515205

OPENEYE_Name 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]tetrahydropyran-4-carbohydroxamic acid

SMILES c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO

Canonical_SMILES ONC(=O)C1(CCOCC1)CS(=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)13-19(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)13-19(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;s13s14s15;s18;s13;d13;;;s16s17;s20;s9s10;s11s19d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-4.0441,-3.4779,0;-2.7139,-4.5919,0;-3.4936,-6.8672,0;-5.1234,-7.4622,0;-3.3987,-2.7073,0;-2.0686,-3.8212,0;-3.1489,-7.8114,0;-4.7787,-8.4064,0;-3.6984,-4.4163,0;-4.4791,-6.6973,0;-2.4077,-2.875,0;-3.7897,-8.5858,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1236,-1.3417,0;2.1086,-1.169,0;.7807,-2.281,0;-2.5323,-1.4663,0;-.999,-2.7504,0;0,2.0104,0;2.7506,-1.9356,0;-4.822,-5.758,0;-1.7656,-2.1083,0;-3.4467,-9.5252,0;-4.5367,-3.3923,0;-2.5432,-5.0618,0;-3.1731,-6.4834,0;-5.6157,-7.3751,0;-3.5716,-2.2381,0;-1.5763,-3.909,0;-2.6561,-7.8963,0;-5.1008,-8.7888,0;-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;2.28,-.6993,0;3.2431,-1.8493,0;

Duplicates DB08490

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.sdf

Formula	C₁₉H₂₀ClNO₆S
MW	425.88
InChIKey	ROSNVSQTEGHUKU-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	2.3
logP	4.6799
PSA	110.31
MR	102.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.17429
PM7_Total_Energy_ev	-5003.47449
PM7_Electronic_Energy_ev	-39227.05171
PM7_Dipole_Debye	5.00993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	392.74
PM7_COSMO_Volue_cubic_ang	461.34
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.2963313062515205
OPENEYE_Name	4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]tetrahydropyran-4-carbohydroxamic acid
SMILES	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
Canonical_SMILES	ONC(=O)C1(CCOCC1)CS(=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)13-19(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)13-19(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;s13s14s15;s18;s13;d13;;;s16s17;s20;s9s10;s11s19d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s25;/rC:-4.0441,-3.4779,0;-2.7139,-4.5919,0;-3.4936,-6.8672,0;-5.1234,-7.4622,0;-3.3987,-2.7073,0;-2.0686,-3.8212,0;-3.1489,-7.8114,0;-4.7787,-8.4064,0;-3.6984,-4.4163,0;-4.4791,-6.6973,0;-2.4077,-2.875,0;-3.7897,-8.5858,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1236,-1.3417,0;2.1086,-1.169,0;.7807,-2.281,0;-2.5323,-1.4663,0;-.999,-2.7504,0;0,2.0104,0;2.7506,-1.9356,0;-4.822,-5.758,0;-1.7656,-2.1083,0;-3.4467,-9.5252,0;-4.5367,-3.3923,0;-2.5432,-5.0618,0;-3.1731,-6.4834,0;-5.6157,-7.3751,0;-3.5716,-2.2381,0;-1.5763,-3.909,0;-2.6561,-7.8963,0;-5.1008,-8.7888,0;-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;2.28,-.6993,0;3.2431,-1.8493,0;
Duplicates	DB08490
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08490.sdf