CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106382_m2_p0 (6716)

Formula C₁₆H₂₂N₃O₅S

MW 368.43

InChIKey XBDCELWRRHJNOS-YYJXXPAJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 0.656

PSA 150.75

MR 97.223

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.66937

PM7_Total_Energy_ev -4474.49294

PM7_Electronic_Energy_ev -34746.42275

PM7_Dipole_Debye 14.22798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.277

PM7_LUMO_Energy_ev 3.077

PM7_COSMO_Area_square_ang 361.45

PM7_COSMO_Volue_cubic_ang 430.71

PM7_Electron_Affinity_ev -3.077

PM7_Ionization_Energy_ev 5.277

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -1.1

PM7_Electronigativity_ev 1.1

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 0.1448407948288245

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[(~{Z})-aminomethyleneamino]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)SC3CCOC3CN=CN)C(=O)[O-]

Canonical_SMILES N/C=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/C16H23N3O5S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)25-10-3-4-24-9(10)5-18-6-17/h6-12,20H,3-5H2,1-2H3,(H2,17,18)(H,22,23)/p-1/fC16H22N3O5S/h17H2/q-1

InChI_3D 1S/C16H23N3O5S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)25-10-3-4-24-9(10)5-18-6-17/h6-12,20H,3-5H2,1-2H3,(H2,17,18)(H,22,23)/t7-,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/1/N:13,14,6,7,15,4,8,16,12,11,9,10,1,2,3,5,19,17,18,24,21,20,22,23,25/E:(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;s2;s3;s8s9;s6;s11;s8;;s12;s9s14;w4s15;s1s3s10;s4;s5;d3;d5;s7s12;s16;s2s11;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s19;s24;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.3401,-2.1605,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.8081,1.8176,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.3098,.2764,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9793,-.4665,0;-3.5392,.5002,0;3.6487,-1.2093,0;-1.5392,-.4999,0;4.0096,-2.9034,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1219,.8678,0;-3.5392,-.4998,0;1,-.0001,0;2.8511,-2.2647,0;1.319,1.9224,0;1.8606,2.316,0;2.7554,2.3149,0;3.2969,1.923,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;1.9752,-.0951,0;-.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;3.3507,-.1318,0;2.6079,-.8012,0;-3.5392,1.0002,0;4.4986,-2.7992,0;3.8553,-3.379,0;-3.9722,-.7498,0;

Duplicates CHEMBL106382_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.sdf

Formula	C₁₆H₂₂N₃O₅S
MW	368.43
InChIKey	XBDCELWRRHJNOS-YYJXXPAJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	0.656
PSA	150.75
MR	97.223
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.66937
PM7_Total_Energy_ev	-4474.49294
PM7_Electronic_Energy_ev	-34746.42275
PM7_Dipole_Debye	14.22798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.277
PM7_LUMO_Energy_ev	3.077
PM7_COSMO_Area_square_ang	361.45
PM7_COSMO_Volue_cubic_ang	430.71
PM7_Electron_Affinity_ev	-3.077
PM7_Ionization_Energy_ev	5.277
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-1.1
PM7_Electronigativity_ev	1.1
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	0.1448407948288245
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[(~{Z})-aminomethyleneamino]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)SC3CCOC3CN=CN)C(=O)[O-]
Canonical_SMILES	N/C=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/C16H23N3O5S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)25-10-3-4-24-9(10)5-18-6-17/h6-12,20H,3-5H2,1-2H3,(H2,17,18)(H,22,23)/p-1/fC16H22N3O5S/h17H2/q-1
InChI_3D	1S/C16H23N3O5S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)25-10-3-4-24-9(10)5-18-6-17/h6-12,20H,3-5H2,1-2H3,(H2,17,18)(H,22,23)/t7-,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/1/N:13,14,6,7,15,4,8,16,12,11,9,10,1,2,3,5,19,17,18,24,21,20,22,23,25/E:(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;s2;s3;s8s9;s6;s11;s8;;s12;s9s14;w4s15;s1s3s10;s4;s5;d3;d5;s7s12;s16;s2s11;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s19;s24;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.3401,-2.1605,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.8081,1.8176,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.3098,.2764,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9793,-.4665,0;-3.5392,.5002,0;3.6487,-1.2093,0;-1.5392,-.4999,0;4.0096,-2.9034,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1219,.8678,0;-3.5392,-.4998,0;1,-.0001,0;2.8511,-2.2647,0;1.319,1.9224,0;1.8606,2.316,0;2.7554,2.3149,0;3.2969,1.923,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;1.9752,-.0951,0;-.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;3.3507,-.1318,0;2.6079,-.8012,0;-3.5392,1.0002,0;4.4986,-2.7992,0;3.8553,-3.379,0;-3.9722,-.7498,0;
Duplicates	CHEMBL106382_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106382_m2_p0.sdf