CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13693 (11477)

Formula C₁₆H₁₈N₂O₇S₂

MW 414.45

InChIKey JETQIUPBHQNHNZ-XIUQRWHXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.6568

PSA 174.76

MR 100.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.67807

PM7_Total_Energy_ev -5000.79297

PM7_Electronic_Energy_ev -39765.50087

PM7_Dipole_Debye 6.66696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 359.89

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 3.2911347777647473

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

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)S(=O)(=O)O

Canonical_SMILES O=C([C@H](S(=O)(=O)O)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/f/h17,21,23H

InChI_3D 1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,10,16,11,9,7,12,8,13,18,17,21,19,20,24,22,23,25,26,27/E:(1,2)(4,5)(6,7)(21,22)(23,24,25)/F:14,15,1,2,3,4,5,6,10,16,11,9,7,12,8,13,18,17,21,19,24,20,25,22,23,26,27/E:(1,2)(4,5)(6,7)(24,25)/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s9s10;d7;d8;d9;;;s8;;s12s13;s16d22d23s25;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s24;s25;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.5,1.866,0;-1.5,1.866,0;.5497,-2.3271,0;-2.5,2.866,0;1.9514,.3089,0;-2.5,1.866,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;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;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-2.933,3.116,0;

Duplicates DB13693

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.sdf

Formula	C₁₆H₁₈N₂O₇S₂
MW	414.45
InChIKey	JETQIUPBHQNHNZ-XIUQRWHXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.6568
PSA	174.76
MR	100.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.67807
PM7_Total_Energy_ev	-5000.79297
PM7_Electronic_Energy_ev	-39765.50087
PM7_Dipole_Debye	6.66696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	359.89
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	3.2911347777647473
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[(2~{R})-2-phenyl-2-sulfo-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)S(=O)(=O)O
Canonical_SMILES	O=C([C@H](S(=O)(=O)O)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/f/h17,21,23H
InChI_3D	1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,10,16,11,9,7,12,8,13,18,17,21,19,20,24,22,23,25,26,27/E:(1,2)(4,5)(6,7)(21,22)(23,24,25)/F:14,15,1,2,3,4,5,6,10,16,11,9,7,12,8,13,18,17,21,19,24,20,25,22,23,26,27/E:(1,2)(4,5)(6,7)(24,25)/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s9s10;d7;d8;d9;;;s8;;s12s13;s16d22d23s25;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s24;s25;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.5,1.866,0;-1.5,1.866,0;.5497,-2.3271,0;-2.5,2.866,0;1.9514,.3089,0;-2.5,1.866,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;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;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-2.933,3.116,0;
Duplicates	DB13693
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13693.sdf