CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08170 (7740)

Formula C₁₈H₂₀N₂O₇S

MW 408.43

InChIKey AYFCYVLVRYQGME-LILDFLRNNA-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 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.6125

PSA 133.78

MR 102.038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.88247

PM7_Total_Energy_ev -5094.73255

PM7_Electronic_Energy_ev -41503.10703

PM7_Dipole_Debye 7.2581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 377.5

PM7_COSMO_Volue_cubic_ang 443.16

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.7139257643272683

OPENEYE_Name (1~{R},2~{S})-6-hydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-1-carbohydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC

InChI 1/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,14,15,5,6,7,9,12,8,10,11,16,13,20,19,24,21,25,22,23,26,27,28/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;s7;s14;s8s13;;;s15s16;s13;d13;;;s10;s20;s9s17;s11s18;s12s19d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;s24;s25;/rC:6.1067,3.4952,0;6.9661,1.988,0;5.2335,2.9972,0;6.0929,1.4901,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.9686,2.988,0;;0,1.0089,0;5.2222,1.9921,0;1.49,2.855,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;8.7006,2.9788,0;-.8705,2.5063,0;3.4848,1.0014,0;1.8336,3.7941,0;.5049,2.6831,0;4.8489,.6281,0;3.8581,2.3655,0;-.8653,-.5013,0;1.1922,4.5613,0;7.8372,3.4834,0;-.8675,1.5063,0;4.3535,1.4968,0;6.11,3.9952,0;7.3982,1.7363,0;4.8025,3.2508,0;6.0917,.9901,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;8.4483,2.5471,0;8.9529,3.4105,0;9.1323,2.7265,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.3262,3.8801,0;-.8646,-1.0013,0;1.364,5.0309,0;

Duplicates DB08170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.sdf

Formula	C₁₈H₂₀N₂O₇S
MW	408.43
InChIKey	AYFCYVLVRYQGME-LILDFLRNNA-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	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.6125
PSA	133.78
MR	102.038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.88247
PM7_Total_Energy_ev	-5094.73255
PM7_Electronic_Energy_ev	-41503.10703
PM7_Dipole_Debye	7.2581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	377.5
PM7_COSMO_Volue_cubic_ang	443.16
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.7139257643272683
OPENEYE_Name	(1~{R},2~{S})-6-hydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-1-carbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC
InChI	1/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,14,15,5,6,7,9,12,8,10,11,16,13,20,19,24,21,25,22,23,26,27,28/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;s7;s14;s8s13;;;s15s16;s13;d13;;;s10;s20;s9s17;s11s18;s12s19d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;s24;s25;/rC:6.1067,3.4952,0;6.9661,1.988,0;5.2335,2.9972,0;6.0929,1.4901,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.9686,2.988,0;;0,1.0089,0;5.2222,1.9921,0;1.49,2.855,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;8.7006,2.9788,0;-.8705,2.5063,0;3.4848,1.0014,0;1.8336,3.7941,0;.5049,2.6831,0;4.8489,.6281,0;3.8581,2.3655,0;-.8653,-.5013,0;1.1922,4.5613,0;7.8372,3.4834,0;-.8675,1.5063,0;4.3535,1.4968,0;6.11,3.9952,0;7.3982,1.7363,0;4.8025,3.2508,0;6.0917,.9901,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;8.4483,2.5471,0;8.9529,3.4105,0;9.1323,2.7265,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.3262,3.8801,0;-.8646,-1.0013,0;1.364,5.0309,0;
Duplicates	DB08170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08170.sdf