CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105853_p0 (6101)

Formula C₂₂H₂₆N₄O₆S

MW 474.53

InChIKey IWMMODMLUXQEOD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.2403

PSA 164.41

MR 126.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.64538

PM7_Total_Energy_ev -5746.43751

PM7_Electronic_Energy_ev -52162.60514

PM7_Dipole_Debye 5.80414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 427.77

PM7_COSMO_Volue_cubic_ang 553.69

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.192917965061379

OPENEYE_Name (2,6-dioxo-1-piperidyl)methyl (2~{S},5~{R},6~{R})-6-[[(2~{S})-2-amino-2-phenyl-acetyl]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)OCN4C(=O)CCCC4=O)(C)C)N

Canonical_SMILES O=C([C@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCN1C(=O)CCCC1=O)(C)C

InChI 1/C22H26N4O6S/c1-22(2)17(21(31)32-11-25-13(27)9-6-10-14(25)28)26-19(30)16(20(26)33-22)24-18(29)15(23)12-7-4-3-5-8-12/h3-5,7-8,15-17,20H,6,9-11,23H2,1-2H3,(H,24,29)/f/h24H

InChI_3D 1S/C22H26N4O6S/c1-22(2)17(21(31)32-11-25-13(27)9-6-10-14(25)28)26-19(30)16(20(26)33-22)24-18(29)15(23)12-7-4-3-5-8-12/h3-5,7-8,15-17,20H,6,9-11,23H2,1-2H3,(H,24,29)/t15-,16+,17-,20+/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,14,4,5,12,13,21,6,7,8,22,15,16,11,9,17,10,18,25,26,23,24,27,28,31,29,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(13,14)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s12s13;s9;s10;s15;s16;s18;s18;;s6s11;s7s8s21;s9s16s17;s22;s11s15;d7;d8;d9;d10;d11;s10s21;s17s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s26;/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;.3217,-4.9708,0;-1.2632,-4.2649,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;-1.0822,-5.9905,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;-.2641,-4.1541,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;1.3166,-4.8694,0;-1.8532,-3.4575,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;-.1232,-6.3878,0;.3977,-6.0106,0;-2.0869,-4.9038,0;-2.0189,-5.5434,0;-1.5314,-6.2101,0;-.9449,-6.4713,0;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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates CHEMBL105853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.sdf

Formula	C₂₂H₂₆N₄O₆S
MW	474.53
InChIKey	IWMMODMLUXQEOD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.2403
PSA	164.41
MR	126.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.64538
PM7_Total_Energy_ev	-5746.43751
PM7_Electronic_Energy_ev	-52162.60514
PM7_Dipole_Debye	5.80414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	427.77
PM7_COSMO_Volue_cubic_ang	553.69
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.192917965061379
OPENEYE_Name	(2,6-dioxo-1-piperidyl)methyl (2~{S},5~{R},6~{R})-6-[[(2~{S})-2-amino-2-phenyl-acetyl]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)OCN4C(=O)CCCC4=O)(C)C)N
Canonical_SMILES	O=C([C@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCN1C(=O)CCCC1=O)(C)C
InChI	1/C22H26N4O6S/c1-22(2)17(21(31)32-11-25-13(27)9-6-10-14(25)28)26-19(30)16(20(26)33-22)24-18(29)15(23)12-7-4-3-5-8-12/h3-5,7-8,15-17,20H,6,9-11,23H2,1-2H3,(H,24,29)/f/h24H
InChI_3D	1S/C22H26N4O6S/c1-22(2)17(21(31)32-11-25-13(27)9-6-10-14(25)28)26-19(30)16(20(26)33-22)24-18(29)15(23)12-7-4-3-5-8-12/h3-5,7-8,15-17,20H,6,9-11,23H2,1-2H3,(H,24,29)/t15-,16+,17-,20+/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,14,4,5,12,13,21,6,7,8,22,15,16,11,9,17,10,18,25,26,23,24,27,28,31,29,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(13,14)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s12s13;s9;s10;s15;s16;s18;s18;;s6s11;s7s8s21;s9s16s17;s22;s11s15;d7;d8;d9;d10;d11;s10s21;s17s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s26;/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;.3217,-4.9708,0;-1.2632,-4.2649,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;-1.0822,-5.9905,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;-.2641,-4.1541,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;1.3166,-4.8694,0;-1.8532,-3.4575,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;-.1232,-6.3878,0;.3977,-6.0106,0;-2.0869,-4.9038,0;-2.0189,-5.5434,0;-1.5314,-6.2101,0;-.9449,-6.4713,0;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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	CHEMBL105853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105853_p0.sdf