CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05676 (5537)

Formula C₂₂H₂₄N₂O₇S

MW 460.5

InChIKey IMOZEMNVLZVGJZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.5259

PSA 127.46

MR 121.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.47124

PM7_Total_Energy_ev -5641.93645

PM7_Electronic_Energy_ev -49864.7277

PM7_Dipole_Debye 7.45715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 443.59

PM7_COSMO_Volue_cubic_ang 526.76

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.5248515118790498

OPENEYE_Name ~{N}-[2-[(1~{S})-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-dioxo-isoindolin-4-yl]acetamide

SMILES c1cc2c(c(c1)NC(=O)C)C(=O)N(C2=O)C(c3ccc(c(c3)OCC)OC)CS(=O)(=O)C

Canonical_SMILES CCOc1cc(ccc1OC)[C@H](N1C(=O)c2c(C1=O)c(ccc2)NC(=O)C)CS(=O)(=O)C

InChI 1/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

AuxInfo 1/1/N:17,16,18,19,20,1,2,4,3,5,6,21,15,9,7,10,22,11,12,8,13,14,24,23,27,25,26,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d7;s3d6;d4s8;s5;s6d11;s7;s8;;s15;;;;s17;;s9s21;s13s14s22;s10s15;d13;d14;d15;;;s11s18;s12s20;s19s21d28d29;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;.868,.5079,0;7.2871,-1.3687,0;0,-1.0058,0;8.2871,-1.373,0;7.2896,.3664,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;.868,-1.5037,0;8.791,-.5032,0;8.2947,.371,0;2.6938,.311,0;2.6938,-1.3184,0;.0011,-3.0032,0;.0006,-4.0032,0;10.7959,1.2335,0;10.2872,-1.3757,0;5.036,-3.5035,0;9.796,1.2349,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8646,-2.5027,0;4.0359,-2.5036,0;6.0359,-2.5034,0;9.7909,-.5075,0;8.796,1.2363,0;5.0359,-2.5035,0;-.4337,.2487,0;.868,1.0079,0;7.0365,-1.8014,0;-.4327,-1.2564,0;8.5359,-1.8067,0;7.0389,.7991,0;-.4994,-4.0029,0;.5006,-4.0035,0;.0003,-4.5032,0;10.7953,.7335,0;10.7966,1.7335,0;11.2959,1.2328,0;9.8531,-1.6238,0;10.7213,-1.1276,0;10.5353,-1.8098,0;5.536,-3.5035,0;4.536,-3.5035,0;5.036,-4.0035,0;9.7966,1.7349,0;9.7953,.7349,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0358,-.0035,0;1.3003,-2.7539,0;

Duplicates DB05676

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.sdf

Formula	C₂₂H₂₄N₂O₇S
MW	460.5
InChIKey	IMOZEMNVLZVGJZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.5259
PSA	127.46
MR	121.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.47124
PM7_Total_Energy_ev	-5641.93645
PM7_Electronic_Energy_ev	-49864.7277
PM7_Dipole_Debye	7.45715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	443.59
PM7_COSMO_Volue_cubic_ang	526.76
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.5248515118790498
OPENEYE_Name	~{N}-[2-[(1~{S})-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-dioxo-isoindolin-4-yl]acetamide
SMILES	c1cc2c(c(c1)NC(=O)C)C(=O)N(C2=O)C(c3ccc(c(c3)OCC)OC)CS(=O)(=O)C
Canonical_SMILES	CCOc1cc(ccc1OC)[C@H](N1C(=O)c2c(C1=O)c(ccc2)NC(=O)C)CS(=O)(=O)C
InChI	1/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1
AuxInfo	1/1/N:17,16,18,19,20,1,2,4,3,5,6,21,15,9,7,10,22,11,12,8,13,14,24,23,27,25,26,28,29,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d7;s3d6;d4s8;s5;s6d11;s7;s8;;s15;;;;s17;;s9s21;s13s14s22;s10s15;d13;d14;d15;;;s11s18;s12s20;s19s21d28d29;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;.868,.5079,0;7.2871,-1.3687,0;0,-1.0058,0;8.2871,-1.373,0;7.2896,.3664,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;.868,-1.5037,0;8.791,-.5032,0;8.2947,.371,0;2.6938,.311,0;2.6938,-1.3184,0;.0011,-3.0032,0;.0006,-4.0032,0;10.7959,1.2335,0;10.2872,-1.3757,0;5.036,-3.5035,0;9.796,1.2349,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8646,-2.5027,0;4.0359,-2.5036,0;6.0359,-2.5034,0;9.7909,-.5075,0;8.796,1.2363,0;5.0359,-2.5035,0;-.4337,.2487,0;.868,1.0079,0;7.0365,-1.8014,0;-.4327,-1.2564,0;8.5359,-1.8067,0;7.0389,.7991,0;-.4994,-4.0029,0;.5006,-4.0035,0;.0003,-4.5032,0;10.7953,.7335,0;10.7966,1.7335,0;11.2959,1.2328,0;9.8531,-1.6238,0;10.7213,-1.1276,0;10.5353,-1.8098,0;5.536,-3.5035,0;4.536,-3.5035,0;5.036,-4.0035,0;9.7966,1.7349,0;9.7953,.7349,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0358,-.0035,0;1.3003,-2.7539,0;
Duplicates	DB05676
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05676.sdf