CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102131_m2_s0_p7 (2297)

Formula C₁₈H₂₇N₃O₆S

MW 413.49

InChIKey HCQUCGFZKMGBSK-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.8938

PSA 169.11

MR 107.411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.0933

PM7_Total_Energy_ev -5079.02238

PM7_Electronic_Energy_ev -41950.89532

PM7_Dipole_Debye 38.00541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.945

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 400.99

PM7_COSMO_Volue_cubic_ang 484.52

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 6.945

PM7_Energy_Gap_ev 4.863

PM7_Global_Hardness_ev 2.4315

PM7_Global_Softness_ev 0.41126876413736374

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -0.607875

PM7_Electrophilicity_ev 4.189118291178285

OPENEYE_Name (4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-[[[(2~{S})-2-azaniumylpropanoyl]amino]methyl]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)[NH3+])C(=O)[O-]

Canonical_SMILES C[C@@H](C(=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)[NH3+]

InChI 1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/f/h19-20H

InChI_3D 1S/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/p+1/t7-,8+,9+,10-,11-,12+,13-/m1/s1

AuxInfo 1/1/N:13,14,15,6,16,7,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNN+NO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;s8;;;s12;s5s14;s9s15;s1s3s10;s17;s5s16;s4;d3;d4;d5;s7s12;s18;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s20;s21;s27;s20;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.728,-5.6083,0;2.9326,-2.4689,0;3.4347,-.9266,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;2.6248,-1.5159,0;3.9326,-2.468,0;-1.2994,2.4079,0;1.628,-6.4971,0;-5.2892,.5002,0;3.7477,-4.2082,0;2.6224,-6.6027,0;-4.2892,.5002,0;-1.5392,-.4999,0;3.6168,-6.7084,0;3.642,-5.2026,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.9197,-5.0196,0;4.2466,-1.5182,0;-4.2892,1.5002,0;1.75,-.0002,0;2.4435,-2.5724,0;2.9849,-2.9661,0;3.7695,-.5553,0;3.1001,-.555,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;2.1679,-1.7188,0;4.4213,-2.5735,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;1.6808,-5.9998,0;1.5751,-6.9943,0;1.1308,-6.4442,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.2505,-4.1554,0;4.2449,-4.261,0;2.5696,-7.0999,0;-4.2892,.0002,0;3.564,-7.2056,0;3.6696,-6.2112,0;4.0462,-5.4969,0;-3.8562,1.7502,0;4.114,-6.7612,0;

Duplicates CHEMBL102131_m2_s0_p7;CHEMBL1205484_s0_p7;CHEMBL2114970_s0_p7;CHEMBL2115419_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.sdf

Formula	C₁₈H₂₇N₃O₆S
MW	413.49
InChIKey	HCQUCGFZKMGBSK-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.8938
PSA	169.11
MR	107.411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.0933
PM7_Total_Energy_ev	-5079.02238
PM7_Electronic_Energy_ev	-41950.89532
PM7_Dipole_Debye	38.00541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.945
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	400.99
PM7_COSMO_Volue_cubic_ang	484.52
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	6.945
PM7_Energy_Gap_ev	4.863
PM7_Global_Hardness_ev	2.4315
PM7_Global_Softness_ev	0.41126876413736374
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-0.607875
PM7_Electrophilicity_ev	4.189118291178285
OPENEYE_Name	(4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-[[[(2~{S})-2-azaniumylpropanoyl]amino]methyl]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)[NH3+])C(=O)[O-]
Canonical_SMILES	C[C@@H](C(=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)[NH3+]
InChI	1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/f/h19-20H
InChI_3D	1S/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/p+1/t7-,8+,9+,10-,11-,12+,13-/m1/s1
AuxInfo	1/1/N:13,14,15,6,16,7,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNN+NO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;s8;;;s12;s5s14;s9s15;s1s3s10;s17;s5s16;s4;d3;d4;d5;s7s12;s18;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s20;s21;s27;s20;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.728,-5.6083,0;2.9326,-2.4689,0;3.4347,-.9266,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;2.6248,-1.5159,0;3.9326,-2.468,0;-1.2994,2.4079,0;1.628,-6.4971,0;-5.2892,.5002,0;3.7477,-4.2082,0;2.6224,-6.6027,0;-4.2892,.5002,0;-1.5392,-.4999,0;3.6168,-6.7084,0;3.642,-5.2026,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.9197,-5.0196,0;4.2466,-1.5182,0;-4.2892,1.5002,0;1.75,-.0002,0;2.4435,-2.5724,0;2.9849,-2.9661,0;3.7695,-.5553,0;3.1001,-.555,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;2.1679,-1.7188,0;4.4213,-2.5735,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;1.6808,-5.9998,0;1.5751,-6.9943,0;1.1308,-6.4442,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.2505,-4.1554,0;4.2449,-4.261,0;2.5696,-7.0999,0;-4.2892,.0002,0;3.564,-7.2056,0;3.6696,-6.2112,0;4.0462,-5.4969,0;-3.8562,1.7502,0;4.114,-6.7612,0;
Duplicates	CHEMBL102131_m2_s0_p7;CHEMBL1205484_s0_p7;CHEMBL2114970_s0_p7;CHEMBL2115419_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p7.sdf