CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105589_p7 (5789)

Formula C₂₁H₃₁N₄O₅S

MW 451.56

InChIKey YCHXLDZPUXFXKG-ZCWNZVOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.6646

PSA 155.51

MR 122.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.03239

PM7_Total_Energy_ev -5391.34164

PM7_Electronic_Energy_ev -51812.20649

PM7_Dipole_Debye 5.67429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.022

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 418.04

PM7_COSMO_Volue_cubic_ang 551.58

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 12.022

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -7.9325

PM7_Electronigativity_ev 7.9325

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 7.69342905611933

OPENEYE_Name methyl (2~{R})-2-[(2~{R},4~{S})-4-(2-acetamidoethylcarbamoyl)-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetate

SMILES c1ccc(cc1)CC(=O)NC(C(=O)OC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C

Canonical_SMILES COC(=O)[C@H]([C@@H]1[NH2+][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)/p+1/fC21H31N4O5S/h22-25H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.1814,-1.7406,0;-1.1267,-5.8986,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.0231,-6.8932,0;-1.9057,.2411,0;-.8077,1.8172,0;4.4115,1.3148,0;2.3166,4.415,0;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;-.3172,-5.3115,0;2.3148,2.6829,0;1.0946,-2.1481,0;-2.0399,-5.491,0;.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;-1.5204,-6.945,0;-.5258,-6.8413,0;-.9713,-7.3905,0;-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;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;1.4903,-.1047,0;-1.0847,-2.1239,0;.1394,-5.5153,0;2.8148,2.6824,0;.9488,-.4972,0;

Duplicates CHEMBL105589_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.sdf

Formula	C₂₁H₃₁N₄O₅S
MW	451.56
InChIKey	YCHXLDZPUXFXKG-ZCWNZVOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.6646
PSA	155.51
MR	122.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.03239
PM7_Total_Energy_ev	-5391.34164
PM7_Electronic_Energy_ev	-51812.20649
PM7_Dipole_Debye	5.67429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.022
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	418.04
PM7_COSMO_Volue_cubic_ang	551.58
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	12.022
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-7.9325
PM7_Electronigativity_ev	7.9325
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	7.69342905611933
OPENEYE_Name	methyl (2~{R})-2-[(2~{R},4~{S})-4-(2-acetamidoethylcarbamoyl)-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)OC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C
Canonical_SMILES	COC(=O)[C@H]([C@@H]1[NH2+][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)/p+1/fC21H31N4O5S/h22-25H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.1814,-1.7406,0;-1.1267,-5.8986,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.0231,-6.8932,0;-1.9057,.2411,0;-.8077,1.8172,0;4.4115,1.3148,0;2.3166,4.415,0;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;-.3172,-5.3115,0;2.3148,2.6829,0;1.0946,-2.1481,0;-2.0399,-5.491,0;.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;-1.5204,-6.945,0;-.5258,-6.8413,0;-.9713,-7.3905,0;-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;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;1.4903,-.1047,0;-1.0847,-2.1239,0;.1394,-5.5153,0;2.8148,2.6824,0;.9488,-.4972,0;
Duplicates	CHEMBL105589_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105589_p7.sdf