CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105737_m2_s0_p7 (5952)

Formula C₁₈H₂₇N₃O₅S

MW 397.49

InChIKey QFNTZGGFKYDAMX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.7728

PSA 139.46

MR 107.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.43876

PM7_Total_Energy_ev -4783.75544

PM7_Electronic_Energy_ev -39335.26503

PM7_Dipole_Debye 26.91892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.253

PM7_LUMO_Energy_ev -2.024

PM7_COSMO_Area_square_ang 398.09

PM7_COSMO_Volue_cubic_ang 470.37

PM7_Electron_Affinity_ev 2.024

PM7_Ionization_Energy_ev 7.253

PM7_Energy_Gap_ev 5.229

PM7_Global_Hardness_ev 2.6145

PM7_Global_Softness_ev 0.38248231019315354

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.653625

PM7_Electrophilicity_ev 4.1146839261809145

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

Canonical_SMILES CN(/C=[NH]/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)/f/h19H

InChI_3D 1S/C18H28N3O5S/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/h8-14,19,22H,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:54cCCCCCCCCCCCCCCCCCCN+NNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.9163,2.7151,0;

Duplicates CHEMBL105737_m2_s0_p7;CHEMBL1205513_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.sdf

Formula	C₁₈H₂₇N₃O₅S
MW	397.49
InChIKey	QFNTZGGFKYDAMX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.7728
PSA	139.46
MR	107.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.43876
PM7_Total_Energy_ev	-4783.75544
PM7_Electronic_Energy_ev	-39335.26503
PM7_Dipole_Debye	26.91892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.253
PM7_LUMO_Energy_ev	-2.024
PM7_COSMO_Area_square_ang	398.09
PM7_COSMO_Volue_cubic_ang	470.37
PM7_Electron_Affinity_ev	2.024
PM7_Ionization_Energy_ev	7.253
PM7_Energy_Gap_ev	5.229
PM7_Global_Hardness_ev	2.6145
PM7_Global_Softness_ev	0.38248231019315354
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.653625
PM7_Electrophilicity_ev	4.1146839261809145
OPENEYE_Name	(4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-(dimethylaminomethyleneammoniomethyl)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)C[NH+]=CN(C)C)C(=O)[O-]
Canonical_SMILES	CN(/C=[NH]/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)/f/h19H
InChI_3D	1S/C18H28N3O5S/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/h8-14,19,22H,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:54cCCCCCCCCCCCCCCCCCCN+NNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;4.9163,2.7151,0;
Duplicates	CHEMBL105737_m2_s0_p7;CHEMBL1205513_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105737_m2_s0_p7.sdf