CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31358_m1_s0 (9327)

Formula C₂₆H₂₅N₂O₆S

MW 493.55

InChIKey JIRBAUWICKGBFE-VJINUMMPNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 2.825

PSA 138.31

MR 133.502

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.85653

PM7_Total_Energy_ev -5853.36175

PM7_Electronic_Energy_ev -53417.50454

PM7_Dipole_Debye 27.15839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.176

PM7_LUMO_Energy_ev 1.435

PM7_COSMO_Area_square_ang 455.28

PM7_COSMO_Volue_cubic_ang 572.08

PM7_Electron_Affinity_ev -1.435

PM7_Ionization_Energy_ev 5.176

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -1.8705

PM7_Electronigativity_ev 1.8705

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 0.5292346468007866

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(2~{R})-3-indan-5-yloxy-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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)/p-1/fC26H25N2O6S/h27H/q-1

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-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,32,30,29,31,33,34,35/E:(1,2)(4,5)(7,8)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;s9;s10;s17s18;s13;s14;s20;s21;s23;s23;s11s15s16;s13s21s22;s15s20;s14;d13;d14;d15;d16;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;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-1.634,2.366,0;-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;

Duplicates ChEBI31358_m1_s0;ChEBI52016_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.sdf

Formula	C₂₆H₂₅N₂O₆S
MW	493.55
InChIKey	JIRBAUWICKGBFE-VJINUMMPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	2.825
PSA	138.31
MR	133.502
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.85653
PM7_Total_Energy_ev	-5853.36175
PM7_Electronic_Energy_ev	-53417.50454
PM7_Dipole_Debye	27.15839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.176
PM7_LUMO_Energy_ev	1.435
PM7_COSMO_Area_square_ang	455.28
PM7_COSMO_Volue_cubic_ang	572.08
PM7_Electron_Affinity_ev	-1.435
PM7_Ionization_Energy_ev	5.176
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-1.8705
PM7_Electronigativity_ev	1.8705
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	0.5292346468007866
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{R})-3-indan-5-yloxy-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
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)/p-1/fC26H25N2O6S/h27H/q-1
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-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,19,5,6,17,18,4,7,8,9,11,10,12,26,20,21,15,13,22,14,16,23,28,27,32,30,29,31,33,34,35/E:(1,2)(4,5)(7,8)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;s9;s10;s17s18;s13;s14;s20;s21;s23;s23;s11s15s16;s13s21s22;s15s20;s14;d13;d14;d15;d16;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;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-1.634,2.366,0;-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;
Duplicates	ChEBI31358_m1_s0;ChEBI52016_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31358_m1_s0.sdf