CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01603 (1831)

Formula C₁₇H₂₀N₂O₆S

MW 380.41

InChIKey RJQXTJLFIWVMTO-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.2779

PSA 130.47

MR 98.255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.29597

PM7_Total_Energy_ev -4677.67217

PM7_Electronic_Energy_ev -37230.42741

PM7_Dipole_Debye 6.46938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 352.53

PM7_COSMO_Volue_cubic_ang 434.93

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 3.1453686380772856

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1cc(c(c(c1)OC)C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)OC

Canonical_SMILES COc1cccc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)OC

InChI 1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,5,6,4,10,11,8,7,12,9,13,19,18,21,20,22,23,24,25,26/E:(1,2)(3,4)(6,7)(8,9)(22,23)(24,25)/F:14,15,16,17,1,2,3,5,6,4,10,11,8,7,12,9,13,19,18,21,20,23,22,24,25,26/E:(1,2)(3,4)(6,7)(8,9)(24,25)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;;s7;s9;s10;s11;s13;s13;;;s7s11s12;s8s10;d7;d8;d9;s9;s5s16;s6s17;s12s13;s1;s2;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s23;/rC:-.875,4.5051,0;-1.7381,4.0001,0;-.003,4.0051,0;-.866,2.5,0;-1.738,3,0;.0059,3,0;0,-1.0001,0;-.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.2508,1.1228,0;1.738,3.0051,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;-1.7321,1,0;2.1318,-3.0319,0;.5497,-2.3271,0;-3.2523,2.1228,0;.8734,2.5026,0;1.9514,.3089,0;-.8772,5.0051,0;-2.1718,4.2488,0;.4286,4.2577,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-3.7508,1.122,0;-2.7508,1.1235,0;-3.25,.6228,0;1.4867,3.4374,0;1.9893,2.5728,0;2.1703,3.2564,0;.433,1.25,0;.3462,-2.7839,0;

Duplicates DB01603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.sdf

Formula	C₁₇H₂₀N₂O₆S
MW	380.41
InChIKey	RJQXTJLFIWVMTO-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.2779
PSA	130.47
MR	98.255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.29597
PM7_Total_Energy_ev	-4677.67217
PM7_Electronic_Energy_ev	-37230.42741
PM7_Dipole_Debye	6.46938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	352.53
PM7_COSMO_Volue_cubic_ang	434.93
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	3.1453686380772856
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cc(c(c(c1)OC)C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)OC
Canonical_SMILES	COc1cccc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)OC
InChI	1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,5,6,4,10,11,8,7,12,9,13,19,18,21,20,22,23,24,25,26/E:(1,2)(3,4)(6,7)(8,9)(22,23)(24,25)/F:14,15,16,17,1,2,3,5,6,4,10,11,8,7,12,9,13,19,18,21,20,23,22,24,25,26/E:(1,2)(3,4)(6,7)(8,9)(24,25)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;;s7;s9;s10;s11;s13;s13;;;s7s11s12;s8s10;d7;d8;d9;s9;s5s16;s6s17;s12s13;s1;s2;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s23;/rC:-.875,4.5051,0;-1.7381,4.0001,0;-.003,4.0051,0;-.866,2.5,0;-1.738,3,0;.0059,3,0;0,-1.0001,0;-.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.2508,1.1228,0;1.738,3.0051,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;-1.7321,1,0;2.1318,-3.0319,0;.5497,-2.3271,0;-3.2523,2.1228,0;.8734,2.5026,0;1.9514,.3089,0;-.8772,5.0051,0;-2.1718,4.2488,0;.4286,4.2577,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-3.7508,1.122,0;-2.7508,1.1235,0;-3.25,.6228,0;1.4867,3.4374,0;1.9893,2.5728,0;2.1703,3.2564,0;.433,1.25,0;.3462,-2.7839,0;
Duplicates	DB01603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01603.sdf