CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105505_m2 (5710)

Formula C₂₂H₂₉N₄O₈S

MW 509.55

InChIKey YKRBWABUXCWIHH-RSGYCNAKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.19

logP -0.3643

PSA 182.09

MR 134.971

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.23325

PM7_Total_Energy_ev -6379.12488

PM7_Electronic_Energy_ev -63775.94073

PM7_Dipole_Debye 10.29986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.78

PM7_LUMO_Energy_ev 2.287

PM7_COSMO_Area_square_ang 419.84

PM7_COSMO_Volue_cubic_ang 574.59

PM7_Electron_Affinity_ev -2.287

PM7_Ionization_Energy_ev 4.78

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -1.2465

PM7_Electronigativity_ev 1.2465

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 0.2198616456770907

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]methyl]tetrahydrofuran-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CCOC3CNC(=O)N4C(=O)C(=O)N(CC4)CC)C(=O)[O-]

Canonical_SMILES CCN1CCN(C(=O)C1=O)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C

InChI 1/C22H30N4O8S/c1-4-24-6-7-25(20(30)19(24)29)22(33)23-9-12-13(5-8-34-12)35-17-10(2)15-14(11(3)27)18(28)26(15)16(17)21(31)32/h10-15,27H,4-9H2,1-3H3,(H,23,33)(H,31,32)/p-1/fC22H29N4O8S/h23H/q-1

InChI_3D 1S/C22H30N4O8S/c1-4-24-6-7-25(20(30)19(24)29)22(33)23-9-12-13(5-8-34-12)35-17-10(2)15-14(11(3)27)18(28)26(15)16(17)21(31)32/h10-15,27H,4-9H2,1-3H3,(H,23,33)(H,31,32)/t10-,11-,12-,13-,14-,15-/m1/s1

AuxInfo 1/1/N:18,17,19,21,8,10,9,11,20,12,22,16,15,13,14,1,2,5,4,3,6,7,26,25,24,23,34,30,29,28,27,31,32,33,35/E:(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;;;;s9;s8;s2;s5;s12s13;s8;s15;s12;;;s16;s18;s13s19;s1s5s14;s3s7s9;s4s10s21;s7s20;s6;d3;d4;d5;d6;d7;s11s16;s22;s2s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s34;/rC:-.5881,-.8091,0;;4.5755,-3.7614,0;5.2483,-4.508,0;-2.5392,-.4999,0;-.2793,-1.7602,0;4.2173,-2.0682,0;2.1832,2.4683,0;5.8642,-2.6,0;6.5371,-3.3467,0;3.1832,2.4671,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;2.6849,.9259,0;-1.2994,2.4079,0;7.5713,-5.7901,0;-5.2892,.5002,0;3.8565,-.3741,0;6.9019,-5.0472,0;-4.2892,.5002,0;-1.5392,-.4999,0;4.8867,-2.8111,0;6.2324,-4.3044,0;4.5259,-1.117,0;.6989,-1.9683,0;3.5971,-3.9684,0;4.937,-5.4583,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.2392,-2.2765,0;3.497,1.5172,0;-4.2892,1.5002,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;6.2879,-2.3345,0;5.6758,-2.1369,0;6.9795,-3.5795,0;6.844,-2.952,0;3.1305,2.9643,0;3.6719,2.5725,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;2.3503,.5544,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;7.1999,-6.1248,0;7.9428,-5.4554,0;7.9061,-6.1615,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.485,-.7089,0;4.2279,-.0394,0;7.2733,-4.7125,0;6.5305,-5.3819,0;-4.2892,.0002,0;5.0149,-1.0128,0;-3.8562,1.7502,0;

Duplicates CHEMBL105505_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.sdf

Formula	C₂₂H₂₉N₄O₈S
MW	509.55
InChIKey	YKRBWABUXCWIHH-RSGYCNAKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.19
logP	-0.3643
PSA	182.09
MR	134.971
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.23325
PM7_Total_Energy_ev	-6379.12488
PM7_Electronic_Energy_ev	-63775.94073
PM7_Dipole_Debye	10.29986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.78
PM7_LUMO_Energy_ev	2.287
PM7_COSMO_Area_square_ang	419.84
PM7_COSMO_Volue_cubic_ang	574.59
PM7_Electron_Affinity_ev	-2.287
PM7_Ionization_Energy_ev	4.78
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-1.2465
PM7_Electronigativity_ev	1.2465
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	0.2198616456770907
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]methyl]tetrahydrofuran-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CCOC3CNC(=O)N4C(=O)C(=O)N(CC4)CC)C(=O)[O-]
Canonical_SMILES	CCN1CCN(C(=O)C1=O)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
InChI	1/C22H30N4O8S/c1-4-24-6-7-25(20(30)19(24)29)22(33)23-9-12-13(5-8-34-12)35-17-10(2)15-14(11(3)27)18(28)26(15)16(17)21(31)32/h10-15,27H,4-9H2,1-3H3,(H,23,33)(H,31,32)/p-1/fC22H29N4O8S/h23H/q-1
InChI_3D	1S/C22H30N4O8S/c1-4-24-6-7-25(20(30)19(24)29)22(33)23-9-12-13(5-8-34-12)35-17-10(2)15-14(11(3)27)18(28)26(15)16(17)21(31)32/h10-15,27H,4-9H2,1-3H3,(H,23,33)(H,31,32)/t10-,11-,12-,13-,14-,15-/m1/s1
AuxInfo	1/1/N:18,17,19,21,8,10,9,11,20,12,22,16,15,13,14,1,2,5,4,3,6,7,26,25,24,23,34,30,29,28,27,31,32,33,35/E:(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;;;;s9;s8;s2;s5;s12s13;s8;s15;s12;;;s16;s18;s13s19;s1s5s14;s3s7s9;s4s10s21;s7s20;s6;d3;d4;d5;d6;d7;s11s16;s22;s2s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s34;/rC:-.5881,-.8091,0;;4.5755,-3.7614,0;5.2483,-4.508,0;-2.5392,-.4999,0;-.2793,-1.7602,0;4.2173,-2.0682,0;2.1832,2.4683,0;5.8642,-2.6,0;6.5371,-3.3467,0;3.1832,2.4671,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;2.6849,.9259,0;-1.2994,2.4079,0;7.5713,-5.7901,0;-5.2892,.5002,0;3.8565,-.3741,0;6.9019,-5.0472,0;-4.2892,.5002,0;-1.5392,-.4999,0;4.8867,-2.8111,0;6.2324,-4.3044,0;4.5259,-1.117,0;.6989,-1.9683,0;3.5971,-3.9684,0;4.937,-5.4583,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.2392,-2.2765,0;3.497,1.5172,0;-4.2892,1.5002,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;6.2879,-2.3345,0;5.6758,-2.1369,0;6.9795,-3.5795,0;6.844,-2.952,0;3.1305,2.9643,0;3.6719,2.5725,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;2.3503,.5544,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;7.1999,-6.1248,0;7.9428,-5.4554,0;7.9061,-6.1615,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.485,-.7089,0;4.2279,-.0394,0;7.2733,-4.7125,0;6.5305,-5.3819,0;-4.2892,.0002,0;5.0149,-1.0128,0;-3.8562,1.7502,0;
Duplicates	CHEMBL105505_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105505_m2.sdf