CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110667 (11538)

Formula C₂₁H₂₂N₄O₅S

MW 442.49

InChIKey MZPHSEVZVLKPSW-FKCKLRASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.0162

PSA 182.88

MR 113.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.10337

PM7_Total_Energy_ev -5273.53941

PM7_Electronic_Energy_ev -46142.83944

PM7_Dipole_Debye 3.14771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 403.08

PM7_COSMO_Volue_cubic_ang 516.94

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.1003111145510838

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-(1,3-benzothiazol-2-ylmethyl)-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2nc3ccccc3s2)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1nc2c(s1)cccc2)O

InChI 1/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/f/h24-25H,22H2

InChI_3D 1S/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/t13-,15+,18+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,18,10,19,11,20,12,13,21,15,14,16,23,22,24,25,29,27,26,28,30,31/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s10;s13;s14s18;s15s17;s16s19;s11d13;s15;s14s20;s16;d14;d15;d16;s21;s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s25;s29;s30;/rC:10.1624,-1.9973,0;9.6649,-2.8648,0;9.6648,-1.1298,0;;0,1.0058,0;8.6597,-2.8649,0;8.6596,-1.1299,0;.868,-.4978,0;.868,1.5138,0;8.152,-1.9974,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.2859,-.4976,0;6.152,-2.9975,0;6.2857,1.5025,0;7.152,-1.9975,0;4.2858,.5024,0;5.2858,.5024,0;6.152,-1.9975,0;6.2858,.5025,0;2.6938,-.3125,0;5.286,-3.4976,0;6.1519,-.9975,0;5.4197,2.0024,0;4.4199,-.9976,0;7.0181,-3.4975,0;7.1517,2.0025,0;7.2858,.5025,0;5.4196,3.0024,0;2.6938,1.3169,0;10.6624,-1.9973,0;9.9156,-3.2975,0;9.9154,-.6972,0;-.4327,-.2506,0;-.4337,1.2545,0;8.411,-3.2987,0;8.4109,-.6962,0;.8677,-.9978,0;.868,2.0138,0;7.152,-2.4975,0;7.1519,-1.4975,0;4.2858,.0024,0;4.2858,1.0024,0;5.2858,1.0024,0;5.652,-1.9976,0;6.2858,.0025,0;4.853,-3.2476,0;5.2861,-3.9976,0;6.5849,-.7475,0;4.9867,1.7524,0;7.5358,.9356,0;4.9866,3.2524,0;

Duplicates CHEMBL110667

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.sdf

Formula	C₂₁H₂₂N₄O₅S
MW	442.49
InChIKey	MZPHSEVZVLKPSW-FKCKLRASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.0162
PSA	182.88
MR	113.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.10337
PM7_Total_Energy_ev	-5273.53941
PM7_Electronic_Energy_ev	-46142.83944
PM7_Dipole_Debye	3.14771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	403.08
PM7_COSMO_Volue_cubic_ang	516.94
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.1003111145510838
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-(1,3-benzothiazol-2-ylmethyl)-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2nc3ccccc3s2)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1nc2c(s1)cccc2)O
InChI	1/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/f/h24-25H,22H2
InChI_3D	1S/C21H22N4O5S/c22-19(27)15(10-12-6-2-1-3-7-12)24-20(28)13(18(26)21(29)25-30)11-17-23-14-8-4-5-9-16(14)31-17/h1-9,13,15,18,26,30H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)/t13-,15+,18+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,18,10,19,11,20,12,13,21,15,14,16,23,22,24,25,29,27,26,28,30,31/E:(2,3)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s10;s13;s14s18;s15s17;s16s19;s11d13;s15;s14s20;s16;d14;d15;d16;s21;s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s25;s29;s30;/rC:10.1624,-1.9973,0;9.6649,-2.8648,0;9.6648,-1.1298,0;;0,1.0058,0;8.6597,-2.8649,0;8.6596,-1.1299,0;.868,-.4978,0;.868,1.5138,0;8.152,-1.9974,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.2859,-.4976,0;6.152,-2.9975,0;6.2857,1.5025,0;7.152,-1.9975,0;4.2858,.5024,0;5.2858,.5024,0;6.152,-1.9975,0;6.2858,.5025,0;2.6938,-.3125,0;5.286,-3.4976,0;6.1519,-.9975,0;5.4197,2.0024,0;4.4199,-.9976,0;7.0181,-3.4975,0;7.1517,2.0025,0;7.2858,.5025,0;5.4196,3.0024,0;2.6938,1.3169,0;10.6624,-1.9973,0;9.9156,-3.2975,0;9.9154,-.6972,0;-.4327,-.2506,0;-.4337,1.2545,0;8.411,-3.2987,0;8.4109,-.6962,0;.8677,-.9978,0;.868,2.0138,0;7.152,-2.4975,0;7.1519,-1.4975,0;4.2858,.0024,0;4.2858,1.0024,0;5.2858,1.0024,0;5.652,-1.9976,0;6.2858,.0025,0;4.853,-3.2476,0;5.2861,-3.9976,0;6.5849,-.7475,0;4.9867,1.7524,0;7.5358,.9356,0;4.9866,3.2524,0;
Duplicates	CHEMBL110667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110667.sdf