CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08439 (8042)

Formula C₁₉H₁₈N₂O₄S

MW 370.42

InChIKey TZRHLKRLEZJVIJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.0036

PSA 97.65

MR 98.0507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.53166

PM7_Total_Energy_ev -4305.59225

PM7_Electronic_Energy_ev -33443.72419

PM7_Dipole_Debye 4.54238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 357.32

PM7_COSMO_Volue_cubic_ang 434.73

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.957240847570446

OPENEYE_Name ~{N}-[4-(5-methyl-3-phenyl-isoxazol-4-yl)phenyl]sulfonylpropanamide

SMILES c1ccc(cc1)c2c(c(on2)C)c3ccc(cc3)S(=O)(=O)NC(=O)CC

Canonical_SMILES CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1

InChI 1/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:18,17,19,1,2,3,4,5,6,7,8,9,15,10,11,13,16,12,14,20,21,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;s8d9;s11s12;d12;;s15;;s16s18;d14;s16;d16;;;s15s20;s13s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;1.0015,0,0;-.3065,.9518,0;-2.9865,-5.5699,0;-1.2577,1.2604,0;-4.1641,-7.1864,0;-3.5753,-6.3781,0;1.3133,.9518,0;-3.392,-4.6558,0;-1.9921,-5.6757,0;-1.9949,-4.4364,0;-3.6114,-3.2587,0;.5008,1.5426,0;-2.8031,-3.8476,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.5683,-6.892,0;-3.76,-7.4808,0;-4.4586,-7.5905,0;-3.9794,-6.0837,0;-3.1712,-6.6726,0;-3.8892,-4.6029,0;

Duplicates DB08439

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.sdf

Formula	C₁₉H₁₈N₂O₄S
MW	370.42
InChIKey	TZRHLKRLEZJVIJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.0036
PSA	97.65
MR	98.0507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.53166
PM7_Total_Energy_ev	-4305.59225
PM7_Electronic_Energy_ev	-33443.72419
PM7_Dipole_Debye	4.54238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	357.32
PM7_COSMO_Volue_cubic_ang	434.73
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.957240847570446
OPENEYE_Name	~{N}-[4-(5-methyl-3-phenyl-isoxazol-4-yl)phenyl]sulfonylpropanamide
SMILES	c1ccc(cc1)c2c(c(on2)C)c3ccc(cc3)S(=O)(=O)NC(=O)CC
Canonical_SMILES	CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1
InChI	1/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:18,17,19,1,2,3,4,5,6,7,8,9,15,10,11,13,16,12,14,20,21,22,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;s8d9;s11s12;d12;;s15;;s16s18;d14;s16;d16;;;s15s20;s13s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;1.0015,0,0;-.3065,.9518,0;-2.9865,-5.5699,0;-1.2577,1.2604,0;-4.1641,-7.1864,0;-3.5753,-6.3781,0;1.3133,.9518,0;-3.392,-4.6558,0;-1.9921,-5.6757,0;-1.9949,-4.4364,0;-3.6114,-3.2587,0;.5008,1.5426,0;-2.8031,-3.8476,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.5683,-6.892,0;-3.76,-7.4808,0;-4.4586,-7.5905,0;-3.9794,-6.0837,0;-3.1712,-6.6726,0;-3.8892,-4.6029,0;
Duplicates	DB08439
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08439.sdf