CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105589_p0 (5788)

Formula C₂₁H₃₀N₄O₅S

MW 450.55

InChIKey YCHXLDZPUXFXKG-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.4504

PSA 150.93

MR 121.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.36966

PM7_Total_Energy_ev -5384.00452

PM7_Electronic_Energy_ev -50871.66776

PM7_Dipole_Debye 4.57126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 405.06

PM7_COSMO_Volue_cubic_ang 551.95

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.7315050335570468

OPENEYE_Name methyl (2~{R})-2-[(2~{R},4~{S})-4-(2-acetamidoethylcarbamoyl)-5,5-dimethyl-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate

SMILES c1ccc(cc1)CC(=O)NC(C(=O)OC)C2NC(C(S2)(C)C)C(=O)NCCNC(=O)C

Canonical_SMILES COC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)C)NC(=O)Cc1ccccc1

InChI 1/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/f/h22-24H

InChI_3D 1S/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/t16-,17-,19+/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,20,19,18,8,6,9,21,11,7,12,10,13,24,23,25,22,27,28,26,29,30,31/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s8;s13;s13;;s6s9;;s19;s10s12;s11s12;s7s19;s8s20;s9s21;d7;d8;d9;d10;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:3.8244,7.0206,0;4.3261,6.1555,0;2.8244,7.0245,0;3.8226,5.2854,0;2.3209,6.1544,0;2.8175,5.2805,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.1008,-6.1472,0;-1.9057,.2411,0;-.8077,1.8172,0;4.4115,1.3148,0;2.3166,4.415,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0014,0,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;2.6785,.3165,0;3.546,1.8157,0;.5007,1.5426,0;4.0749,7.4533,0;4.8261,6.1557,0;2.5755,7.4581,0;4.0734,4.8529,0;1.8209,6.1564,0;-.4893,-.1031,0;1.7695,.7478,0;-1.5981,-6.199,0;-.6035,-6.0954,0;-1.049,-6.6445,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;2.7494,4.1646,0;1.8838,4.6654,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.2948,-.4048,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;

Duplicates CHEMBL105589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.sdf

Formula	C₂₁H₃₀N₄O₅S
MW	450.55
InChIKey	YCHXLDZPUXFXKG-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.4504
PSA	150.93
MR	121.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.36966
PM7_Total_Energy_ev	-5384.00452
PM7_Electronic_Energy_ev	-50871.66776
PM7_Dipole_Debye	4.57126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	405.06
PM7_COSMO_Volue_cubic_ang	551.95
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.7315050335570468
OPENEYE_Name	methyl (2~{R})-2-[(2~{R},4~{S})-4-(2-acetamidoethylcarbamoyl)-5,5-dimethyl-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)OC)C2NC(C(S2)(C)C)C(=O)NCCNC(=O)C
Canonical_SMILES	COC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)C)NC(=O)Cc1ccccc1
InChI	1/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/f/h22-24H
InChI_3D	1S/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/t16-,17-,19+/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,20,19,18,8,6,9,21,11,7,12,10,13,24,23,25,22,27,28,26,29,30,31/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s8;s13;s13;;s6s9;;s19;s10s12;s11s12;s7s19;s8s20;s9s21;d7;d8;d9;d10;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:3.8244,7.0206,0;4.3261,6.1555,0;2.8244,7.0245,0;3.8226,5.2854,0;2.3209,6.1544,0;2.8175,5.2805,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.1008,-6.1472,0;-1.9057,.2411,0;-.8077,1.8172,0;4.4115,1.3148,0;2.3166,4.415,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0014,0,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;2.6785,.3165,0;3.546,1.8157,0;.5007,1.5426,0;4.0749,7.4533,0;4.8261,6.1557,0;2.5755,7.4581,0;4.0734,4.8529,0;1.8209,6.1564,0;-.4893,-.1031,0;1.7695,.7478,0;-1.5981,-6.199,0;-.6035,-6.0954,0;-1.049,-6.6445,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;2.7494,4.1646,0;1.8838,4.6654,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.2948,-.4048,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;
Duplicates	CHEMBL105589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p0.sdf