CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105737_m2_s0_p0 (5951)

Formula C₁₈H₂₆N₃O₅S

MW 396.48

InChIKey QFNTZGGFKYDAMX-WCRTYVNVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.5586

PSA 127.97

MR 107.026

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.50275

PM7_Total_Energy_ev -4773.49261

PM7_Electronic_Energy_ev -38563.45952

PM7_Dipole_Debye 8.96842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.266

PM7_LUMO_Energy_ev 3.132

PM7_COSMO_Area_square_ang 400.86

PM7_COSMO_Volue_cubic_ang 473.03

PM7_Electron_Affinity_ev -3.132

PM7_Ionization_Energy_ev 5.266

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -1.067

PM7_Electronigativity_ev 1.067

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 0.13556668254346274

OPENEYE_Name (4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-[[(~{E})-dimethylaminomethyleneamino]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)CN=CN(C)C)C(=O)[O-]

Canonical_SMILES CN(/C=N/C[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)C

InChI 1/C18H27N3O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-12-5-11(26-7-12)6-19-8-20(3)4/h8-14,22H,5-7H2,1-4H3,(H,24,25)/p-1/fC18H26N3O5S/q-1

InChI_3D 1S/C18H27N3O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-12-5-11(26-7-12)6-19-8-20(3)4/h8-14,22H,5-7H2,1-4H3,(H,24,25)/b19-8+/t9-,10+,11-,12-,13+,14-/m1/s1

AuxInfo 1/1/N:13,14,15,16,6,17,7,4,8,18,12,11,9,10,1,2,3,5,19,21,20,26,23,22,24,25,27/E:(3,4)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2;s3;s8s9;s6s7;s6;s8;;;;s12;s9s14;w4s17;s1s3s10;s4s15s16;s5;d3;d5;s7s12;s18;s2s11;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s26;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;5.4345,1.498,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.8081,1.8176,0;-1.2994,2.4079,0;-5.2892,.5002,0;7.0833,.9675,0;6.7183,2.6607,0;3.7856,2.0284,0;-4.2892,.5002,0;4.7632,2.2392,0;-1.5392,-.4999,0;6.412,1.7087,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1219,.8678,0;-4.2892,1.5002,0;1,-.0001,0;5.2813,1.022,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;2.7554,2.3149,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;6.7127,.6319,0;7.4189,.5969,0;7.4539,1.3032,0;7.1942,2.5076,0;6.2423,2.8138,0;6.8714,3.1367,0;3.6803,2.5172,0;3.891,1.5396,0;-4.2892,.0002,0;-3.8562,1.7502,0;

Duplicates CHEMBL105737_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.sdf

Formula	C₁₈H₂₆N₃O₅S
MW	396.48
InChIKey	QFNTZGGFKYDAMX-WCRTYVNVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.5586
PSA	127.97
MR	107.026
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.50275
PM7_Total_Energy_ev	-4773.49261
PM7_Electronic_Energy_ev	-38563.45952
PM7_Dipole_Debye	8.96842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.266
PM7_LUMO_Energy_ev	3.132
PM7_COSMO_Area_square_ang	400.86
PM7_COSMO_Volue_cubic_ang	473.03
PM7_Electron_Affinity_ev	-3.132
PM7_Ionization_Energy_ev	5.266
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-1.067
PM7_Electronigativity_ev	1.067
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	0.13556668254346274
OPENEYE_Name	(4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-[[(~{E})-dimethylaminomethyleneamino]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)CN=CN(C)C)C(=O)[O-]
Canonical_SMILES	CN(/C=N/C[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)C
InChI	1/C18H27N3O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-12-5-11(26-7-12)6-19-8-20(3)4/h8-14,22H,5-7H2,1-4H3,(H,24,25)/p-1/fC18H26N3O5S/q-1
InChI_3D	1S/C18H27N3O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-12-5-11(26-7-12)6-19-8-20(3)4/h8-14,22H,5-7H2,1-4H3,(H,24,25)/b19-8+/t9-,10+,11-,12-,13+,14-/m1/s1
AuxInfo	1/1/N:13,14,15,16,6,17,7,4,8,18,12,11,9,10,1,2,3,5,19,21,20,26,23,22,24,25,27/E:(3,4)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2;s3;s8s9;s6s7;s6;s8;;;;s12;s9s14;w4s17;s1s3s10;s4s15s16;s5;d3;d5;s7s12;s18;s2s11;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s26;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;5.4345,1.498,0;-.2793,-1.7602,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;2.8081,1.8176,0;-1.2994,2.4079,0;-5.2892,.5002,0;7.0833,.9675,0;6.7183,2.6607,0;3.7856,2.0284,0;-4.2892,.5002,0;4.7632,2.2392,0;-1.5392,-.4999,0;6.412,1.7087,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1219,.8678,0;-4.2892,1.5002,0;1,-.0001,0;5.2813,1.022,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0432,1.0689,0;2.7554,2.3149,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;6.7127,.6319,0;7.4189,.5969,0;7.4539,1.3032,0;7.1942,2.5076,0;6.2423,2.8138,0;6.8714,3.1367,0;3.6803,2.5172,0;3.891,1.5396,0;-4.2892,.0002,0;-3.8562,1.7502,0;
Duplicates	CHEMBL105737_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p0.sdf