CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107945_m2_p0 (8503)

Formula C₁₆H₂₃N₂O₅S

MW 355.43

InChIKey BZJJPIGJHVMLPD-RNEFITFYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.579

PSA 124.4

MR 93.6323

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.07087

PM7_Total_Energy_ev -4301.93861

PM7_Electronic_Energy_ev -33948.84817

PM7_Dipole_Debye 13.53754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.78

PM7_LUMO_Energy_ev 3.322

PM7_COSMO_Area_square_ang 343.84

PM7_COSMO_Volue_cubic_ang 421.37

PM7_Electron_Affinity_ev -3.322

PM7_Ionization_Energy_ev 4.78

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -0.729

PM7_Electronigativity_ev 0.729

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 0.06559380399901259

OPENEYE_Name (4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-[(2~{R},3~{R})-2-(methylaminomethyl)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)SC3CCOC3CNC)C(=O)[O-]

Canonical_SMILES CNC[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)/p-1/fC16H23N2O5S/q-1

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)/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:47cCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2173,-2.0682,0;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;4.6929,-2.2225,0;3.7417,-1.9139,0;4.063,-2.5438,0;4.2279,-.0394,0;3.485,-.7089,0;-3.5392,1.0002,0;5.0149,-1.0128,0;-3.9722,-.7498,0;

Duplicates CHEMBL107945_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.sdf

Formula	C₁₆H₂₃N₂O₅S
MW	355.43
InChIKey	BZJJPIGJHVMLPD-RNEFITFYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.579
PSA	124.4
MR	93.6323
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.07087
PM7_Total_Energy_ev	-4301.93861
PM7_Electronic_Energy_ev	-33948.84817
PM7_Dipole_Debye	13.53754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.78
PM7_LUMO_Energy_ev	3.322
PM7_COSMO_Area_square_ang	343.84
PM7_COSMO_Volue_cubic_ang	421.37
PM7_Electron_Affinity_ev	-3.322
PM7_Ionization_Energy_ev	4.78
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-0.729
PM7_Electronigativity_ev	0.729
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	0.06559380399901259
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-[(2~{R},3~{R})-2-(methylaminomethyl)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)SC3CCOC3CNC)C(=O)[O-]
Canonical_SMILES	CNC[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)/p-1/fC16H23N2O5S/q-1
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)/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:47cCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2173,-2.0682,0;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;4.6929,-2.2225,0;3.7417,-1.9139,0;4.063,-2.5438,0;4.2279,-.0394,0;3.485,-.7089,0;-3.5392,1.0002,0;5.0149,-1.0128,0;-3.9722,-.7498,0;
Duplicates	CHEMBL107945_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107945_m2_p0.sdf