CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102079_m2_s0 (2244)

Formula C₁₇H₂₃N₂O₆S

MW 383.44

InChIKey ZICFDNXTOYIPCU-WAODBKPSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.4957

PSA 141.47

MR 98.6393

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.11888

PM7_Total_Energy_ev -4720.80924

PM7_Electronic_Energy_ev -37125.435

PM7_Dipole_Debye 10.74813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.393

PM7_LUMO_Energy_ev 3.024

PM7_COSMO_Area_square_ang 373.17

PM7_COSMO_Volue_cubic_ang 447.18

PM7_Electron_Affinity_ev -3.024

PM7_Ionization_Energy_ev 5.393

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -1.1845

PM7_Electronigativity_ev 1.1845

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 0.16669124985149103

OPENEYE_Name (4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-(acetamidomethyl)tetrahydrofuran-3-yl]sulfanyl-6-[(1~{S})-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)SC3CC(OC3)CNC(=O)C)C(=O)[O-]

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

InChI 1/C17H24N2O6S/c1-7-13-12(8(2)20)16(22)19(13)14(17(23)24)15(7)26-11-4-10(25-6-11)5-18-9(3)21/h7-8,10-13,20H,4-6H2,1-3H3,(H,18,21)(H,23,24)/p-1/fC17H23N2O6S/h18H/q-1

InChI_3D 1S/C17H24N2O6S/c1-7-13-12(8(2)20)16(22)19(13)14(17(23)24)15(7)26-11-4-10(25-6-11)5-18-9(3)21/h7-8,10-13,20H,4-6H2,1-3H3,(H,18,21)(H,23,24)/t7-,8+,10-,11-,12+,13-/m1/s1

AuxInfo 1/1/N:14,15,13,6,16,7,8,17,5,12,11,9,10,1,2,3,4,19,18,25,23,21,20,22,24,26/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;s5;s8;;s12;s9s15;s1s3s10;s5s16;s4;d3;d4;d5;s7s12;s17;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.7018,5.7903,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;3.5964,6.7847,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9987,4.2074,0;-3.5392,.5002,0;-1.5392,-.4999,0;2.8933,5.2018,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.6157,5.3844,0;3.497,1.5172,0;-3.5392,-.4998,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;4.0936,6.8374,0;3.0992,6.732,0;3.5437,7.2819,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;3.4959,4.2601,0;2.5015,4.1547,0;-3.5392,1.0002,0;2.4363,5.4048,0;-3.9722,-.7498,0;

Duplicates CHEMBL102079_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.sdf

Formula	C₁₇H₂₃N₂O₆S
MW	383.44
InChIKey	ZICFDNXTOYIPCU-WAODBKPSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.4957
PSA	141.47
MR	98.6393
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.11888
PM7_Total_Energy_ev	-4720.80924
PM7_Electronic_Energy_ev	-37125.435
PM7_Dipole_Debye	10.74813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.393
PM7_LUMO_Energy_ev	3.024
PM7_COSMO_Area_square_ang	373.17
PM7_COSMO_Volue_cubic_ang	447.18
PM7_Electron_Affinity_ev	-3.024
PM7_Ionization_Energy_ev	5.393
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-1.1845
PM7_Electronigativity_ev	1.1845
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	0.16669124985149103
OPENEYE_Name	(4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-(acetamidomethyl)tetrahydrofuran-3-yl]sulfanyl-6-[(1~{S})-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)SC3CC(OC3)CNC(=O)C)C(=O)[O-]
Canonical_SMILES	CC(=O)NC[C@@H]1OC[C@@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@@H](C2=O)[C@@H](O)C
InChI	1/C17H24N2O6S/c1-7-13-12(8(2)20)16(22)19(13)14(17(23)24)15(7)26-11-4-10(25-6-11)5-18-9(3)21/h7-8,10-13,20H,4-6H2,1-3H3,(H,18,21)(H,23,24)/p-1/fC17H23N2O6S/h18H/q-1
InChI_3D	1S/C17H24N2O6S/c1-7-13-12(8(2)20)16(22)19(13)14(17(23)24)15(7)26-11-4-10(25-6-11)5-18-9(3)21/h7-8,10-13,20H,4-6H2,1-3H3,(H,18,21)(H,23,24)/t7-,8+,10-,11-,12+,13-/m1/s1
AuxInfo	1/1/N:14,15,13,6,16,7,8,17,5,12,11,9,10,1,2,3,4,19,18,25,23,21,20,22,24,26/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;s5;s8;;s12;s9s15;s1s3s10;s5s16;s4;d3;d4;d5;s7s12;s17;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.7018,5.7903,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;3.5964,6.7847,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9987,4.2074,0;-3.5392,.5002,0;-1.5392,-.4999,0;2.8933,5.2018,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.6157,5.3844,0;3.497,1.5172,0;-3.5392,-.4998,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;4.0936,6.8374,0;3.0992,6.732,0;3.5437,7.2819,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;3.4959,4.2601,0;2.5015,4.1547,0;-3.5392,1.0002,0;2.4363,5.4048,0;-3.9722,-.7498,0;
Duplicates	CHEMBL102079_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102079_m2_s0.sdf