CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193127_s0 (2535590)

Formula C₂₁H₃₀N₄O₅S

MW 450.55

InChIKey YMJALRCNJXEVAZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.7346

PSA 162.88

MR 115.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.34689

PM7_Total_Energy_ev -5380.3097

PM7_Electronic_Energy_ev -51062.4932

PM7_Dipole_Debye 3.0422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 413.26

PM7_COSMO_Volue_cubic_ang 557.9

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.4349714285714286

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2,2-dimethyl-1-(5-phenylsulfanyl-1,2,4-oxadiazol-3-yl)propyl]-2-[(1~{R})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)Sc2nc(no2)C(C(C)(C)C)NC(=O)C(CC(C)C)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@@H]([C@@H](C(=O)N[C@@H](C(C)(C)C)c1noc(n1)Sc1ccccc1)CC(C)C)O

InChI 1/C21H30N4O5S/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)17-23-20(30-25-17)31-13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/f/h22,24H

InChI_3D 1S/C21H30N4O5S/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)17-23-20(30-25-17)31-13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/t14-,15+,16+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,5,16,20,6,18,19,17,7,9,10,8,21,24,22,25,23,29,26,27,30,28,31/E:(1,2)(3,4,5)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s7;s9s16;s10s18;s11s12s16;s13s14s15s17;s7d8;d7;s9s17;s10;d9;d10;s8s23;s19;s25;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s24;s25;s29;s30;/rC:-2.8863,4.2048,0;-1.9342,3.8989,0;-3.6311,3.5375,0;-1.7248,2.9158,0;-3.4217,2.5543,0;-2.4675,2.2385,0;;-1.308,.9518,0;.3205,-2.9985,0;-1.8857,-3.3624,0;1.2712,-6.0145,0;-.1253,-5.7915,0;2.6464,-.2434,0;1.2498,-.0205,0;2.4234,-1.6399,0;.0976,-4.395,0;1.0269,-1.417,0;-.4892,-3.5853,0;-1.2989,-4.1721,0;.6844,-5.2047,0;1.8366,-.8302,0;-1.0015,0,0;.3118,.9518,0;.2172,-2.0038,0;-2.8804,-3.4657,0;1.2336,-3.4063,0;-1.4779,-2.4493,0;-.5007,1.5426,0;-2.1087,-4.7589,0;-3.2882,-4.3788,0;-2.2592,1.2604,0;-2.9904,4.6938,0;-1.5632,4.2342,0;-4.1065,3.6925,0;-1.2487,2.7629,0;-3.7941,2.2207,0;.8664,-6.3079,0;1.6761,-5.7211,0;1.5646,-6.4193,0;.1681,-6.1964,0;-.4187,-5.3867,0;-.5302,-6.0849,0;2.9398,-.6483,0;2.353,.1615,0;3.0512,.05,0;.845,-.3139,0;1.6547,.2729,0;.9564,.3844,0;2.0186,-1.9333,0;2.8283,-1.3465,0;2.7169,-2.0448,0;-.3073,-4.6884,0;.5025,-4.1016,0;1.3203,-1.8219,0;-.7826,-3.1804,0;-1.0055,-4.577,0;1.0893,-4.9113,0;-.2393,-1.7999,0;-3.1738,-3.0608,0;-2.057,-5.2562,0;-3.7856,-4.4304,0;

Duplicates CHEMBL5193127_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.sdf

Formula	C₂₁H₃₀N₄O₅S
MW	450.55
InChIKey	YMJALRCNJXEVAZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.7346
PSA	162.88
MR	115.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.34689
PM7_Total_Energy_ev	-5380.3097
PM7_Electronic_Energy_ev	-51062.4932
PM7_Dipole_Debye	3.0422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	413.26
PM7_COSMO_Volue_cubic_ang	557.9
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.4349714285714286
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2,2-dimethyl-1-(5-phenylsulfanyl-1,2,4-oxadiazol-3-yl)propyl]-2-[(1~{R})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)Sc2nc(no2)C(C(C)(C)C)NC(=O)C(CC(C)C)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@@H]([C@@H](C(=O)N[C@@H](C(C)(C)C)c1noc(n1)Sc1ccccc1)CC(C)C)O
InChI	1/C21H30N4O5S/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)17-23-20(30-25-17)31-13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/f/h22,24H
InChI_3D	1S/C21H30N4O5S/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)17-23-20(30-25-17)31-13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/t14-,15+,16+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,5,16,20,6,18,19,17,7,9,10,8,21,24,22,25,23,29,26,27,30,28,31/E:(1,2)(3,4,5)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s7;s9s16;s10s18;s11s12s16;s13s14s15s17;s7d8;d7;s9s17;s10;d9;d10;s8s23;s19;s25;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s24;s25;s29;s30;/rC:-2.8863,4.2048,0;-1.9342,3.8989,0;-3.6311,3.5375,0;-1.7248,2.9158,0;-3.4217,2.5543,0;-2.4675,2.2385,0;;-1.308,.9518,0;.3205,-2.9985,0;-1.8857,-3.3624,0;1.2712,-6.0145,0;-.1253,-5.7915,0;2.6464,-.2434,0;1.2498,-.0205,0;2.4234,-1.6399,0;.0976,-4.395,0;1.0269,-1.417,0;-.4892,-3.5853,0;-1.2989,-4.1721,0;.6844,-5.2047,0;1.8366,-.8302,0;-1.0015,0,0;.3118,.9518,0;.2172,-2.0038,0;-2.8804,-3.4657,0;1.2336,-3.4063,0;-1.4779,-2.4493,0;-.5007,1.5426,0;-2.1087,-4.7589,0;-3.2882,-4.3788,0;-2.2592,1.2604,0;-2.9904,4.6938,0;-1.5632,4.2342,0;-4.1065,3.6925,0;-1.2487,2.7629,0;-3.7941,2.2207,0;.8664,-6.3079,0;1.6761,-5.7211,0;1.5646,-6.4193,0;.1681,-6.1964,0;-.4187,-5.3867,0;-.5302,-6.0849,0;2.9398,-.6483,0;2.353,.1615,0;3.0512,.05,0;.845,-.3139,0;1.6547,.2729,0;.9564,.3844,0;2.0186,-1.9333,0;2.8283,-1.3465,0;2.7169,-2.0448,0;-.3073,-4.6884,0;.5025,-4.1016,0;1.3203,-1.8219,0;-.7826,-3.1804,0;-1.0055,-4.577,0;1.0893,-4.9113,0;-.2393,-1.7999,0;-3.1738,-3.0608,0;-2.057,-5.2562,0;-3.7856,-4.4304,0;
Duplicates	CHEMBL5193127_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193127_s0.sdf