CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101476_m2_p0 (1558)

Formula C₁₈H₂₆N₃O₆S

MW 412.48

InChIKey SAESDGPERCNHBK-ZLBIKWPLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 0.5233

PSA 167.49

MR 106.154

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.19991

PM7_Total_Energy_ev -5070.53233

PM7_Electronic_Energy_ev -42733.59668

PM7_Dipole_Debye 14.27503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.512

PM7_LUMO_Energy_ev 2.869

PM7_COSMO_Area_square_ang 386.8

PM7_COSMO_Volue_cubic_ang 487.71

PM7_Electron_Affinity_ev -2.869

PM7_Ionization_Energy_ev 5.512

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -1.3215

PM7_Electronigativity_ev 1.3215

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 0.2083715845364515

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[[(2~{S})-2-aminopropanoyl]amino]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)SC3CCOC3CNC(=O)C(C)N)C(=O)[O-]

Canonical_SMILES C[C@@H](C(=O)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)N

InChI 1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-5-27-10(11)6-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/p-1/fC18H26N3O6S/h20H/q-1

InChI_3D 1S/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-5-27-10(11)6-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/t7-,8+,9-,10-,11-,12-,13-/m1/s1

AuxInfo 1/1/N:13,14,15,6,7,16,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s2;s3;s8s9;s6;s11;s8;;;s12;s5s14;s9s15;s1s3s10;s17;s5s16;s4;d3;d4;d5;s7s12;s18;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s20;s21;s27;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;4.2173,-2.0682,0;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;5.5562,-3.5539,0;-5.2892,.5002,0;3.8565,-.3741,0;4.8867,-2.8111,0;-4.2892,.5002,0;-1.5392,-.4999,0;5.6296,-2.1416,0;4.5259,-1.117,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.2392,-2.2765,0;3.497,1.5172,0;-4.2892,1.5002,0;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;5.9276,-3.2192,0;5.1847,-3.8886,0;5.8909,-3.9254,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.485,-.7089,0;4.2279,-.0394,0;4.5153,-3.1458,0;-4.2892,.0002,0;5.5254,-1.6526,0;6.1052,-2.2959,0;5.0149,-1.0128,0;-3.8562,1.7502,0;

Duplicates CHEMBL101476_m2_p0;CHEMBL106223_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.sdf

Formula	C₁₈H₂₆N₃O₆S
MW	412.48
InChIKey	SAESDGPERCNHBK-ZLBIKWPLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	0.5233
PSA	167.49
MR	106.154
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.19991
PM7_Total_Energy_ev	-5070.53233
PM7_Electronic_Energy_ev	-42733.59668
PM7_Dipole_Debye	14.27503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.512
PM7_LUMO_Energy_ev	2.869
PM7_COSMO_Area_square_ang	386.8
PM7_COSMO_Volue_cubic_ang	487.71
PM7_Electron_Affinity_ev	-2.869
PM7_Ionization_Energy_ev	5.512
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-1.3215
PM7_Electronigativity_ev	1.3215
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	0.2083715845364515
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(2~{R},3~{R})-2-[[[(2~{S})-2-aminopropanoyl]amino]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)SC3CCOC3CNC(=O)C(C)N)C(=O)[O-]
Canonical_SMILES	C[C@@H](C(=O)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)N
InChI	1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-5-27-10(11)6-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/p-1/fC18H26N3O6S/h20H/q-1
InChI_3D	1S/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-5-27-10(11)6-20-16(23)8(2)19/h7-13,22H,4-6,19H2,1-3H3,(H,20,23)(H,25,26)/t7-,8+,9-,10-,11-,12-,13-/m1/s1
AuxInfo	1/1/N:13,14,15,6,7,16,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s2;s3;s8s9;s6;s11;s8;;;s12;s5s14;s9s15;s1s3s10;s17;s5s16;s4;d3;d4;d5;s7s12;s18;s2s11;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s20;s21;s27;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;4.2173,-2.0682,0;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;5.5562,-3.5539,0;-5.2892,.5002,0;3.8565,-.3741,0;4.8867,-2.8111,0;-4.2892,.5002,0;-1.5392,-.4999,0;5.6296,-2.1416,0;4.5259,-1.117,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.2392,-2.2765,0;3.497,1.5172,0;-4.2892,1.5002,0;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;5.9276,-3.2192,0;5.1847,-3.8886,0;5.8909,-3.9254,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;3.485,-.7089,0;4.2279,-.0394,0;4.5153,-3.1458,0;-4.2892,.0002,0;5.5254,-1.6526,0;6.1052,-2.2959,0;5.0149,-1.0128,0;-3.8562,1.7502,0;
Duplicates	CHEMBL101476_m2_p0;CHEMBL106223_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101476_m2_p0.sdf