CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06268 (5767)

Formula C₁₈H₁₅ClN₂O₆S₂

MW 454.9

InChIKey PHWXUGHIIBDVKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 5.115

PSA 144.35

MR 107.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.28463

PM7_Total_Energy_ev -5174.29699

PM7_Electronic_Energy_ev -41589.98939

PM7_Dipole_Debye 7.48366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 386.75

PM7_COSMO_Volue_cubic_ang 463.96

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 4.078343867787765

OPENEYE_Name ~{N}-(4-chloro-3-methyl-isoxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

SMILES c1csc(c1S(=O)(=O)Nc2c(c(no2)C)Cl)C(=O)Cc3cc4c(cc3C)OCO4

Canonical_SMILES O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C

InChI 1/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

InChI_3D 1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

AuxInfo 1/0/N:16,17,1,4,2,18,3,15,5,12,6,14,7,8,9,10,11,13,29,19,20,21,22,23,25,26,24,27,28/E:(23,24)/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOSSClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s2;s3d7;s1;;d9;s10;d10;s11;;s5;s12;s6s14;d12;s13;d14;;;s13s19;s7s15;s8s15;s4s11;s9s20d22d23;s10;s1;s2;s3;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:-2.6371,-1.0743,0;-7.7118,.5401,0;-6.5274,2.1661,0;-3.551,-1.4801,0;-6.7111,.4396,0;-6.119,1.2527,0;-8.1144,1.4617,0;-7.5214,2.2758,0;-2.7434,-.0784,0;;-3.7229,.1306,0;1.0015,0,0;-.3065,.9518,0;-4.1299,1.044,0;-9.0706,2.7812,0;-6.3028,-.4732,0;1.5883,-.8097,0;-5.1244,1.1483,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.5423,1.8532,0;-2.67,1.3339,0;-1.3311,-.1519,0;.5008,1.5426,0;-9.0717,1.7742,0;-8.1124,3.0913,0;-4.2242,-.74,0;-2.0006,.591,0;-.5888,-.8082,0;-2.204,-1.3242,0;-8.0061,.136,0;-6.2328,2.5701,0;-3.654,-1.9694,0;-9.5679,2.7295,0;-9.174,3.2704,0;-5.8464,-.269,0;-6.7592,-.6774,0;-6.0987,-.9296,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.0723,1.6456,0;-5.1766,.6511,0;-1.3618,1.7495,0;

Duplicates DB06268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.sdf

Formula	C₁₈H₁₅ClN₂O₆S₂
MW	454.9
InChIKey	PHWXUGHIIBDVKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	5.115
PSA	144.35
MR	107.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.28463
PM7_Total_Energy_ev	-5174.29699
PM7_Electronic_Energy_ev	-41589.98939
PM7_Dipole_Debye	7.48366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	386.75
PM7_COSMO_Volue_cubic_ang	463.96
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	4.078343867787765
OPENEYE_Name	~{N}-(4-chloro-3-methyl-isoxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
SMILES	c1csc(c1S(=O)(=O)Nc2c(c(no2)C)Cl)C(=O)Cc3cc4c(cc3C)OCO4
Canonical_SMILES	O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C
InChI	1/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
InChI_3D	1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
AuxInfo	1/0/N:16,17,1,4,2,18,3,15,5,12,6,14,7,8,9,10,11,13,29,19,20,21,22,23,25,26,24,27,28/E:(23,24)/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOSSClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s2;s3d7;s1;;d9;s10;d10;s11;;s5;s12;s6s14;d12;s13;d14;;;s13s19;s7s15;s8s15;s4s11;s9s20d22d23;s10;s1;s2;s3;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:-2.6371,-1.0743,0;-7.7118,.5401,0;-6.5274,2.1661,0;-3.551,-1.4801,0;-6.7111,.4396,0;-6.119,1.2527,0;-8.1144,1.4617,0;-7.5214,2.2758,0;-2.7434,-.0784,0;;-3.7229,.1306,0;1.0015,0,0;-.3065,.9518,0;-4.1299,1.044,0;-9.0706,2.7812,0;-6.3028,-.4732,0;1.5883,-.8097,0;-5.1244,1.1483,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.5423,1.8532,0;-2.67,1.3339,0;-1.3311,-.1519,0;.5008,1.5426,0;-9.0717,1.7742,0;-8.1124,3.0913,0;-4.2242,-.74,0;-2.0006,.591,0;-.5888,-.8082,0;-2.204,-1.3242,0;-8.0061,.136,0;-6.2328,2.5701,0;-3.654,-1.9694,0;-9.5679,2.7295,0;-9.174,3.2704,0;-5.8464,-.269,0;-6.7592,-.6774,0;-6.0987,-.9296,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.0723,1.6456,0;-5.1766,.6511,0;-1.3618,1.7495,0;
Duplicates	DB06268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06268.sdf