CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09319_s0 (8952)

Formula C₂₆H₂₆N₂O₆S

MW 494.56

InChIKey JIRBAUWICKGBFE-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.825

PSA 138.31

MR 133.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.3247

PM7_Total_Energy_ev -5864.75545

PM7_Electronic_Energy_ev -52650.18607

PM7_Dipole_Debye 1.35869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 476.29

PM7_COSMO_Volue_cubic_ang 566.45

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.9484521187455113

OPENEYE_Name (2~{S},5~{S},6~{R})-6-[[(2~{S})-3-indan-5-yloxy-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-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)C(=O)Oc4ccc5c(c4)CCC5

Canonical_SMILES O=C([C@@H](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/f/h27,31H

InChI_3D 1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18-,19+,20-,23-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,31,29,30,33,32,34,35/E:(1,2)(4,5)(7,8)(31,32)/F:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,31,29,33,30,32,34,35/E:(1,2)(4,5)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;s9;s10;s17s18;s13;s14;s20;s21;s23;s23;s11s15s16;s13s21s22;s15s20;d13;d14;d15;d16;s14;s12s16;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s28;s33;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.2408,4.8758,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.2364,3.8701,0;-2.5001,3.8676,0;-3.3663,5.3723,0;-2.4948,4.8676,0;-4.25,.866,0;-3.366,3.366,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;-3.1553,6.357,0;-1.7454,5.5404,0;-2.1537,6.461,0;;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;-1.634,2.366,0;.5497,-2.3271,0;-3.366,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.6735,5.1264,0;-4.509,2.1673,0;-4.509,-.4352,0;-4.669,3.6195,0;-2.0676,3.6167,0;-3.6525,6.41,0;-3.1546,6.857,0;-1.312,5.7897,0;-1.4521,5.1354,0;-2.257,6.9502,0;-1.678,6.6149,0;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;

Duplicates DB09319_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.sdf

Formula	C₂₆H₂₆N₂O₆S
MW	494.56
InChIKey	JIRBAUWICKGBFE-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.825
PSA	138.31
MR	133.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.3247
PM7_Total_Energy_ev	-5864.75545
PM7_Electronic_Energy_ev	-52650.18607
PM7_Dipole_Debye	1.35869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	476.29
PM7_COSMO_Volue_cubic_ang	566.45
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.9484521187455113
OPENEYE_Name	(2~{S},5~{S},6~{R})-6-[[(2~{S})-3-indan-5-yloxy-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-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)C(=O)Oc4ccc5c(c4)CCC5
Canonical_SMILES	O=C([C@@H](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/f/h27,31H
InChI_3D	1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18-,19+,20-,23-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,31,29,30,33,32,34,35/E:(1,2)(4,5)(7,8)(31,32)/F:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,31,29,33,30,32,34,35/E:(1,2)(4,5)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;s9;s10;s17s18;s13;s14;s20;s21;s23;s23;s11s15s16;s13s21s22;s15s20;d13;d14;d15;d16;s14;s12s16;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s28;s33;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.2408,4.8758,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.2364,3.8701,0;-2.5001,3.8676,0;-3.3663,5.3723,0;-2.4948,4.8676,0;-4.25,.866,0;-3.366,3.366,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;-3.1553,6.357,0;-1.7454,5.5404,0;-2.1537,6.461,0;;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;-1.634,2.366,0;.5497,-2.3271,0;-3.366,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.6735,5.1264,0;-4.509,2.1673,0;-4.509,-.4352,0;-4.669,3.6195,0;-2.0676,3.6167,0;-3.6525,6.41,0;-3.1546,6.857,0;-1.312,5.7897,0;-1.4521,5.1354,0;-2.257,6.9502,0;-1.678,6.6149,0;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;
Duplicates	DB09319_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09319_s0.sdf