CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104525_p0 (4708)

Formula C₃₆H₄₈N₆O₈S₂

MW 756.93

InChIKey CMJNUODSZAGDEG-YOOLIYLNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.64

logP 2.8604

PSA 243.66

MR 205.496

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.9964

PM7_Total_Energy_ev -8904.37247

PM7_Electronic_Energy_ev -111671.69918

PM7_Dipole_Debye 4.70109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 620.77

PM7_COSMO_Volue_cubic_ang 933.36

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.7365975108748186

OPENEYE_Name methyl (2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-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)C3C(SC(N3)C(C(=O)OC)NC(=O)Cc4ccccc4)(C)C

Canonical_SMILES COC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)OC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1

InChI 1/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/f/h37-40H

InChI_3D 1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t25-,26-,27-,28-,31+,32+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,15,16,35,36,19,20,13,14,21,22,17,18,23,24,39,40,41,42,37,38,45,46,43,44,47,48,49,50,51,52/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/gE:(1,2)(3,4)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;;s33;s17s21;s18s22;s19s21;s20s22;s13s33;s14s34;s15s35;s16s36;d13;d14;d15;d16;d17;d18;s17s29;s18s30;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:3.8244,7.0206,0;-4.9252,-13.1678,0;4.3261,6.1555,0;2.8244,7.0245,0;-5.4269,-12.3027,0;-3.9252,-13.1717,0;3.8226,5.2854,0;2.3209,6.1544,0;-4.9234,-11.4326,0;-3.4217,-12.3017,0;2.8175,5.2805,0;-3.9183,-11.4277,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;-2.9165,-9.6967,0;2.6795,1.3165,0;-3.7803,-7.4638,0;;-1.1008,-6.1472,0;1.3131,.9519,0;-2.4139,-7.0991,0;-.3065,.9519,0;-.7943,-7.0991,0;-1.9057,.2411,0;-.8077,1.8172,0;.8048,-6.3883,0;-.2931,-7.9644,0;4.4115,1.3148,0;-5.5124,-7.462,0;2.3166,4.415,0;-3.4174,-10.5622,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;-2.9148,-7.9646,0;1.0014,0,0;-2.1022,-6.1472,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;-3.4157,-8.8302,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;-1.9165,-9.6977,0;2.6785,.3165,0;-3.7793,-6.4638,0;3.546,1.8157,0;-4.6469,-7.9629,0;.5007,1.5426,0;-1.6015,-7.6898,0;4.0749,7.4533,0;-5.1757,-13.6005,0;4.8261,6.1557,0;2.5755,7.4581,0;-5.9269,-12.3029,0;-3.6763,-13.6053,0;4.0734,4.8529,0;1.8209,6.1564,0;-5.1743,-11.0001,0;-2.9218,-12.3036,0;-.4893,-.1031,0;-.6116,-6.0441,0;1.7695,.7478,0;-2.8704,-6.895,0;-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;1.0079,-6.8452,0;1.2617,-6.1852,0;.6017,-5.9314,0;.1395,-7.7138,0;-.7258,-8.215,0;-.0425,-8.3971,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;-5.7628,-7.8948,0;-5.2619,-7.0293,0;-5.9451,-7.2116,0;2.7494,4.1646,0;1.8838,4.6654,0;-3.8502,-10.3118,0;-2.9847,-10.8126,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;-2.482,-8.2151,0;1.2948,-.4048,0;-2.3957,-5.7424,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;-3.9157,-8.8296,0;

Duplicates CHEMBL104525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.sdf

Formula	C₃₆H₄₈N₆O₈S₂
MW	756.93
InChIKey	CMJNUODSZAGDEG-YOOLIYLNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.64
logP	2.8604
PSA	243.66
MR	205.496
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.9964
PM7_Total_Energy_ev	-8904.37247
PM7_Electronic_Energy_ev	-111671.69918
PM7_Dipole_Debye	4.70109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	620.77
PM7_COSMO_Volue_cubic_ang	933.36
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.7365975108748186
OPENEYE_Name	methyl (2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-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)C3C(SC(N3)C(C(=O)OC)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	COC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)OC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChI	1/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/f/h37-40H
InChI_3D	1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t25-,26-,27-,28-,31+,32+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,15,16,35,36,19,20,13,14,21,22,17,18,23,24,39,40,41,42,37,38,45,46,43,44,47,48,49,50,51,52/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/gE:(1,2)(3,4)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;;s33;s17s21;s18s22;s19s21;s20s22;s13s33;s14s34;s15s35;s16s36;d13;d14;d15;d16;d17;d18;s17s29;s18s30;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:3.8244,7.0206,0;-4.9252,-13.1678,0;4.3261,6.1555,0;2.8244,7.0245,0;-5.4269,-12.3027,0;-3.9252,-13.1717,0;3.8226,5.2854,0;2.3209,6.1544,0;-4.9234,-11.4326,0;-3.4217,-12.3017,0;2.8175,5.2805,0;-3.9183,-11.4277,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;-2.9165,-9.6967,0;2.6795,1.3165,0;-3.7803,-7.4638,0;;-1.1008,-6.1472,0;1.3131,.9519,0;-2.4139,-7.0991,0;-.3065,.9519,0;-.7943,-7.0991,0;-1.9057,.2411,0;-.8077,1.8172,0;.8048,-6.3883,0;-.2931,-7.9644,0;4.4115,1.3148,0;-5.5124,-7.462,0;2.3166,4.415,0;-3.4174,-10.5622,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;-2.9148,-7.9646,0;1.0014,0,0;-2.1022,-6.1472,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;-3.4157,-8.8302,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;-1.9165,-9.6977,0;2.6785,.3165,0;-3.7793,-6.4638,0;3.546,1.8157,0;-4.6469,-7.9629,0;.5007,1.5426,0;-1.6015,-7.6898,0;4.0749,7.4533,0;-5.1757,-13.6005,0;4.8261,6.1557,0;2.5755,7.4581,0;-5.9269,-12.3029,0;-3.6763,-13.6053,0;4.0734,4.8529,0;1.8209,6.1564,0;-5.1743,-11.0001,0;-2.9218,-12.3036,0;-.4893,-.1031,0;-.6116,-6.0441,0;1.7695,.7478,0;-2.8704,-6.895,0;-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;1.0079,-6.8452,0;1.2617,-6.1852,0;.6017,-5.9314,0;.1395,-7.7138,0;-.7258,-8.215,0;-.0425,-8.3971,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;-5.7628,-7.8948,0;-5.2619,-7.0293,0;-5.9451,-7.2116,0;2.7494,4.1646,0;1.8838,4.6654,0;-3.8502,-10.3118,0;-2.9847,-10.8126,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;-2.482,-8.2151,0;1.2948,-.4048,0;-2.3957,-5.7424,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;-3.9157,-8.8296,0;
Duplicates	CHEMBL104525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p0.sdf