CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103442_s0 (3546)

Formula C₂₄H₂₂N₂O₆S

MW 466.51

InChIKey KFTWEWMQNRZZNL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.4984

PSA 121.39

MR 124.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.79553

PM7_Total_Energy_ev -5563.75562

PM7_Electronic_Energy_ev -45421.54424

PM7_Dipole_Debye 5.25678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 459.65

PM7_COSMO_Volue_cubic_ang 524.71

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.4914306252412195

OPENEYE_Name (2~{R})-2-[(4-phenylphenoxy)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanehydroxamic acid

SMILES c1ccc(cc1)c2ccc(cc2)OCC(C(=O)NO)CCN3C(=O)c4ccccc4S3(=O)=O

Canonical_SMILES ONC(=O)[C@H](CCN1C(=O)c2c(S1(=O)=O)cccc2)COc1ccc(cc1)c1ccccc1

InChI 1/C24H22N2O6S/c27-23(25-29)19(14-15-26-24(28)21-8-4-5-9-22(21)33(26,30)31)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,29H,14-16H2,(H,25,27)/f/h25H

InChI_3D 1S/C24H22N2O6S/c27-23(25-29)19(14-15-26-24(28)21-8-4-5-9-22(21)33(26,30)31)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,29H,14-16H2,(H,25,27)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,13,8,9,11,12,21,22,23,14,15,24,17,16,18,20,19,26,25,28,27,31,29,30,32,33/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9s14;d10;s11d12;d13s16;s16;;;s21;;s20s21s23;s19s22;s20;d19;d20;;;s26;s17s23;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s26;s31;/rC:11.2959,5.7168,0;10.2959,5.7197,0;11.7985,4.8523,0;;0,1.0058,0;9.7933,4.8491,0;11.2959,3.9817,0;8.7908,3.1125,0;10.2934,2.2451,0;.868,-.4979,0;8.2883,2.2419,0;9.7909,1.3745,0;.868,1.5137,0;10.2908,3.9757,0;9.7908,3.1097,0;1.736,-.0013,0;8.7857,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;6.2859,-.4976,0;5.2858,.5023,0;4.2858,.5023,0;7.2858,.5024,0;6.2858,.5024,0;3.2858,.5022,0;7.1519,-.9976,0;3.0028,-1.2637,0;5.4199,-.9977,0;2.2871,2.2304,0;3.5598,1.8168,0;8.0179,-.4975,0;8.2858,.5025,0;2.6938,1.3168,0;11.5459,6.1499,0;10.0465,6.153,0;12.2985,4.853,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2933,4.8506,0;11.5472,3.5494,0;8.5414,3.5459,0;10.7934,2.2458,0;.8677,-.9979,0;7.7883,2.2434,0;10.0422,.9423,0;.868,2.0137,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,.0024,0;7.2858,1.0024,0;6.2858,1.0024,0;7.1519,-1.4976,0;8.4509,-.7475,0;

Duplicates CHEMBL103442_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.sdf

Formula	C₂₄H₂₂N₂O₆S
MW	466.51
InChIKey	KFTWEWMQNRZZNL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.4984
PSA	121.39
MR	124.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.79553
PM7_Total_Energy_ev	-5563.75562
PM7_Electronic_Energy_ev	-45421.54424
PM7_Dipole_Debye	5.25678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	459.65
PM7_COSMO_Volue_cubic_ang	524.71
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.4914306252412195
OPENEYE_Name	(2~{R})-2-[(4-phenylphenoxy)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanehydroxamic acid
SMILES	c1ccc(cc1)c2ccc(cc2)OCC(C(=O)NO)CCN3C(=O)c4ccccc4S3(=O)=O
Canonical_SMILES	ONC(=O)[C@H](CCN1C(=O)c2c(S1(=O)=O)cccc2)COc1ccc(cc1)c1ccccc1
InChI	1/C24H22N2O6S/c27-23(25-29)19(14-15-26-24(28)21-8-4-5-9-22(21)33(26,30)31)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,29H,14-16H2,(H,25,27)/f/h25H
InChI_3D	1S/C24H22N2O6S/c27-23(25-29)19(14-15-26-24(28)21-8-4-5-9-22(21)33(26,30)31)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,29H,14-16H2,(H,25,27)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,13,8,9,11,12,21,22,23,14,15,24,17,16,18,20,19,26,25,28,27,31,29,30,32,33/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9s14;d10;s11d12;d13s16;s16;;;s21;;s20s21s23;s19s22;s20;d19;d20;;;s26;s17s23;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s26;s31;/rC:11.2959,5.7168,0;10.2959,5.7197,0;11.7985,4.8523,0;;0,1.0058,0;9.7933,4.8491,0;11.2959,3.9817,0;8.7908,3.1125,0;10.2934,2.2451,0;.868,-.4979,0;8.2883,2.2419,0;9.7909,1.3745,0;.868,1.5137,0;10.2908,3.9757,0;9.7908,3.1097,0;1.736,-.0013,0;8.7857,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;6.2859,-.4976,0;5.2858,.5023,0;4.2858,.5023,0;7.2858,.5024,0;6.2858,.5024,0;3.2858,.5022,0;7.1519,-.9976,0;3.0028,-1.2637,0;5.4199,-.9977,0;2.2871,2.2304,0;3.5598,1.8168,0;8.0179,-.4975,0;8.2858,.5025,0;2.6938,1.3168,0;11.5459,6.1499,0;10.0465,6.153,0;12.2985,4.853,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2933,4.8506,0;11.5472,3.5494,0;8.5414,3.5459,0;10.7934,2.2458,0;.8677,-.9979,0;7.7883,2.2434,0;10.0422,.9423,0;.868,2.0137,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,.0024,0;7.2858,1.0024,0;6.2858,1.0024,0;7.1519,-1.4976,0;8.4509,-.7475,0;
Duplicates	CHEMBL103442_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103442_s0.sdf