CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107945_m2_p7 (8504)

Formula C₁₆H₂₄N₂O₅S

MW 356.44

InChIKey BZJJPIGJHVMLPD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.8381

PSA 128.98

MR 94.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.48117

PM7_Total_Energy_ev -4312.94429

PM7_Electronic_Energy_ev -35093.33951

PM7_Dipole_Debye 6.27831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 335.64

PM7_COSMO_Volue_cubic_ang 414.69

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.3450801035953686

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

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CCOC3C[NH2+]C)C(=O)[O-]

Canonical_SMILES C[NH2+]C[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/C16H24N2O5S/c1-7-12-11(8(2)19)15(20)18(12)13(16(21)22)14(7)24-10-4-5-23-9(10)6-17-3/h7-12,17,19H,4-6H2,1-3H3,(H,21,22)/f/h17H

InChI_3D 1S/C16H24N2O5S/c1-7-12-11(8(2)19)15(20)18(12)13(16(21)22)14(7)24-10-4-5-23-9(10)6-17-3/h7-12,17,19H,4-6H2,1-3H3,(H,21,22)/p+1/t7-,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/1/N:12,13,14,5,6,15,7,16,11,10,8,9,1,2,3,4,18,17,23,20,19,21,22,24/E:(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s3;s7s8;s5;s10;s7;;;s11;s8s13;s1s3s9;s14s15;s4;d3;d4;s6s11;s16;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s23;s18;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;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;-4.5392,.5002,0;5.1953,-1.8599,0;3.8565,-.3741,0;-3.5392,.5002,0;-1.5392,-.4999,0;4.5259,-1.117,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.497,1.5172,0;-3.5392,-.4998,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;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;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;5.5668,-1.5252,0;4.8239,-2.1946,0;5.5301,-2.2313,0;4.2279,-.0394,0;3.485,-.7089,0;-3.5392,1.0002,0;4.1545,-1.4517,0;-3.9722,-.7498,0;4.8973,-.7823,0;

Duplicates CHEMBL107945_m2_p7;CHEMBL1205528_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.sdf

Formula	C₁₆H₂₄N₂O₅S
MW	356.44
InChIKey	BZJJPIGJHVMLPD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.8381
PSA	128.98
MR	94.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.48117
PM7_Total_Energy_ev	-4312.94429
PM7_Electronic_Energy_ev	-35093.33951
PM7_Dipole_Debye	6.27831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	335.64
PM7_COSMO_Volue_cubic_ang	414.69
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.3450801035953686
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-[(2~{R},3~{R})-2-[(methylammonio)methyl]tetrahydrofuran-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CCOC3C[NH2+]C)C(=O)[O-]
Canonical_SMILES	C[NH2+]C[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/C16H24N2O5S/c1-7-12-11(8(2)19)15(20)18(12)13(16(21)22)14(7)24-10-4-5-23-9(10)6-17-3/h7-12,17,19H,4-6H2,1-3H3,(H,21,22)/f/h17H
InChI_3D	1S/C16H24N2O5S/c1-7-12-11(8(2)19)15(20)18(12)13(16(21)22)14(7)24-10-4-5-23-9(10)6-17-3/h7-12,17,19H,4-6H2,1-3H3,(H,21,22)/p+1/t7-,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/1/N:12,13,14,5,6,15,7,16,11,10,8,9,1,2,3,4,18,17,23,20,19,21,22,24/E:(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s3;s7s8;s5;s10;s7;;;s11;s8s13;s1s3s9;s14s15;s4;d3;d4;s6s11;s16;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s23;s18;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;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;-4.5392,.5002,0;5.1953,-1.8599,0;3.8565,-.3741,0;-3.5392,.5002,0;-1.5392,-.4999,0;4.5259,-1.117,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.497,1.5172,0;-3.5392,-.4998,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;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;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;5.5668,-1.5252,0;4.8239,-2.1946,0;5.5301,-2.2313,0;4.2279,-.0394,0;3.485,-.7089,0;-3.5392,1.0002,0;4.1545,-1.4517,0;-3.9722,-.7498,0;4.8973,-.7823,0;
Duplicates	CHEMBL107945_m2_p7;CHEMBL1205528_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p7.sdf