CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102131_m2_s0_p0 (2296)

Formula C₁₈H₂₆N₃O₆S

MW 412.48

InChIKey HCQUCGFZKMGBSK-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 -244.82237

PM7_Total_Energy_ev -5070.32682

PM7_Electronic_Energy_ev -41493.50086

PM7_Dipole_Debye 10.65133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.428

PM7_LUMO_Energy_ev 2.983

PM7_COSMO_Area_square_ang 401.54

PM7_COSMO_Volue_cubic_ang 487.14

PM7_Electron_Affinity_ev -2.983

PM7_Ionization_Energy_ev 5.428

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -1.2225

PM7_Electronigativity_ev 1.2225

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 0.17768472833194626

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

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

InChI 1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(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)28-11-4-10(27-6-11)5-20-16(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:13,14,15,6,16,7,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;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;6.5427,2.3055,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;5.9302,.4016,0;-5.2892,.5002,0;4.8939,2.8359,0;6.2365,1.3536,0;-4.2892,.5002,0;-1.5392,-.4999,0;7.1884,1.0473,0;5.8714,3.0467,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;7.5202,2.5163,0;3.497,1.5172,0;-4.2892,1.5002,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.1305,2.9643,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;6.4062,.2485,0;5.4542,.5547,0;5.7771,-.0744,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;4.9993,2.3472,0;4.7885,3.3247,0;5.7605,1.5067,0;-4.2892,.0002,0;7.559,1.383,0;7.2938,.5585,0;6.0245,3.5227,0;-3.8562,1.7502,0;

Duplicates CHEMBL102131_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.sdf

Formula	C₁₈H₂₆N₃O₆S
MW	412.48
InChIKey	HCQUCGFZKMGBSK-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	-244.82237
PM7_Total_Energy_ev	-5070.32682
PM7_Electronic_Energy_ev	-41493.50086
PM7_Dipole_Debye	10.65133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.428
PM7_LUMO_Energy_ev	2.983
PM7_COSMO_Area_square_ang	401.54
PM7_COSMO_Volue_cubic_ang	487.14
PM7_Electron_Affinity_ev	-2.983
PM7_Ionization_Energy_ev	5.428
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-1.2225
PM7_Electronigativity_ev	1.2225
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	0.17768472833194626
OPENEYE_Name	(4~{R},5~{S},6~{R})-3-[(3~{R},5~{R})-5-[[[(2~{S})-2-aminopropanoyl]amino]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)CNC(=O)C(C)N)C(=O)[O-]
Canonical_SMILES	C[C@@H](C(=O)NC[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)N
InChI	1/C18H27N3O6S/c1-7-13-12(9(3)22)17(24)21(13)14(18(25)26)15(7)28-11-4-10(27-6-11)5-20-16(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)28-11-4-10(27-6-11)5-20-16(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:13,14,15,6,16,7,8,17,18,12,11,9,10,1,2,5,3,4,20,21,19,27,25,23,22,24,26,28/E:(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s8s9;s6s7;s6;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;6.5427,2.3055,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;5.9302,.4016,0;-5.2892,.5002,0;4.8939,2.8359,0;6.2365,1.3536,0;-4.2892,.5002,0;-1.5392,-.4999,0;7.1884,1.0473,0;5.8714,3.0467,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;7.5202,2.5163,0;3.497,1.5172,0;-4.2892,1.5002,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.1305,2.9643,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;6.4062,.2485,0;5.4542,.5547,0;5.7771,-.0744,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;4.9993,2.3472,0;4.7885,3.3247,0;5.7605,1.5067,0;-4.2892,.0002,0;7.559,1.383,0;7.2938,.5585,0;6.0245,3.5227,0;-3.8562,1.7502,0;
Duplicates	CHEMBL102131_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102131_m2_s0_p0.sdf