CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107001_p0 (7434)

Formula C₃₂H₄₄N₆O₄S₂

MW 640.86

InChIKey WEWOEWMQDXTZHN-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.53

logP 3.7772

PSA 191.06

MR 183.698

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.97262

PM7_Total_Energy_ev -7178.21089

PM7_Electronic_Energy_ev -82580.58652

PM7_Dipole_Debye 5.18571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 555.93

PM7_COSMO_Volue_cubic_ang 810.88

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.5484434474616293

OPENEYE_Name (2~{R},4~{S})-~{N}-[2-[[(2~{R},4~{S})-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NCC2NC(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC(N3)CNC(=O)Cc4ccccc4)(C)C

Canonical_SMILES O=C([C@@H]1N[C@H](SC1(C)C)CNC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)CNC(=O)Cc1ccccc1

InChI 1/C32H44N6O4S2/c1-31(2)27(37-25(43-31)19-35-23(39)17-21-11-7-5-8-12-21)29(41)33-15-16-34-30(42)28-32(3,4)44-26(38-28)20-36-24(40)18-22-13-9-6-10-14-22/h5-14,25-28,37-38H,15-20H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/f/h33-36H

InChI_3D 1S/C32H44N6O4S2/c1-31(2)27(37-25(43-31)19-35-23(39)17-21-11-7-5-8-12-21)29(41)33-15-16-34-30(42)28-32(3,4)44-26(38-28)20-36-24(40)18-22-13-9-6-10-14-22/h5-14,25-28,37-38H,15-20H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t25-,26-,27+,28+/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,31,32,27,28,29,30,11,12,15,16,19,20,17,18,13,14,21,22,35,36,37,38,33,34,41,42,39,40,43,44/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)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;s11s15;s12s16;s19;s20;;s31;s17s19;s18s20;s13s31;s14s32;s15s29;s16s30;d13;d14;d15;d16;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;/rC:4.2001,7.6697,0;4.5903,-12.7861,0;4.7017,6.8046,0;3.2,7.6736,0;4.9028,-11.8362,0;3.6126,-12.9962,0;4.1982,5.9346,0;2.6966,6.8036,0;4.2308,-11.0887,0;2.9406,-12.2486,0;3.1931,5.9297,0;3.2463,-11.2911,0;.1036,-.9946,0;-1.2045,-5.1526,0;2.1914,4.1986,0;1.9091,-9.8038,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;2.6922,5.0641,0;2.5777,-10.5474,0;2.1896,2.4666,0;1.5503,-8.1093,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.6905,3.3321,0;2.2189,-8.853,0;1.0168,-1.4022,0;-2.1177,-4.745,0;1.1914,4.1996,0;.9308,-10.011,0;.5007,1.5426,0;-.2928,-7.5534,0;4.4505,8.1025,0;4.9246,-13.158,0;5.2017,6.8048,0;2.9511,8.1072,0;5.3921,-11.7333,0;3.4584,-13.4718,0;4.4491,5.502,0;2.1966,6.8056,0;4.3871,-10.6137,0;2.4517,-12.3537,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-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;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;3.125,4.8137,0;2.2595,5.3146,0;2.9495,-10.2132,0;2.2059,-10.8817,0;1.7569,2.717,0;2.6224,2.2161,0;1.1785,-8.4436,0;1.9221,-7.775,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.1905,3.3316,0;2.708,-8.7494,0;

Duplicates CHEMBL107001_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.sdf

Formula	C₃₂H₄₄N₆O₄S₂
MW	640.86
InChIKey	WEWOEWMQDXTZHN-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.53
logP	3.7772
PSA	191.06
MR	183.698
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.97262
PM7_Total_Energy_ev	-7178.21089
PM7_Electronic_Energy_ev	-82580.58652
PM7_Dipole_Debye	5.18571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	555.93
PM7_COSMO_Volue_cubic_ang	810.88
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.5484434474616293
OPENEYE_Name	(2~{R},4~{S})-~{N}-[2-[[(2~{R},4~{S})-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NCC2NC(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC(N3)CNC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	O=C([C@@H]1N[C@H](SC1(C)C)CNC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)CNC(=O)Cc1ccccc1
InChI	1/C32H44N6O4S2/c1-31(2)27(37-25(43-31)19-35-23(39)17-21-11-7-5-8-12-21)29(41)33-15-16-34-30(42)28-32(3,4)44-26(38-28)20-36-24(40)18-22-13-9-6-10-14-22/h5-14,25-28,37-38H,15-20H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/f/h33-36H
InChI_3D	1S/C32H44N6O4S2/c1-31(2)27(37-25(43-31)19-35-23(39)17-21-11-7-5-8-12-21)29(41)33-15-16-34-30(42)28-32(3,4)44-26(38-28)20-36-24(40)18-22-13-9-6-10-14-22/h5-14,25-28,37-38H,15-20H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t25-,26-,27+,28+/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,31,32,27,28,29,30,11,12,15,16,19,20,17,18,13,14,21,22,35,36,37,38,33,34,41,42,39,40,43,44/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)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;s11s15;s12s16;s19;s20;;s31;s17s19;s18s20;s13s31;s14s32;s15s29;s16s30;d13;d14;d15;d16;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;/rC:4.2001,7.6697,0;4.5903,-12.7861,0;4.7017,6.8046,0;3.2,7.6736,0;4.9028,-11.8362,0;3.6126,-12.9962,0;4.1982,5.9346,0;2.6966,6.8036,0;4.2308,-11.0887,0;2.9406,-12.2486,0;3.1931,5.9297,0;3.2463,-11.2911,0;.1036,-.9946,0;-1.2045,-5.1526,0;2.1914,4.1986,0;1.9091,-9.8038,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;2.6922,5.0641,0;2.5777,-10.5474,0;2.1896,2.4666,0;1.5503,-8.1093,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.6905,3.3321,0;2.2189,-8.853,0;1.0168,-1.4022,0;-2.1177,-4.745,0;1.1914,4.1996,0;.9308,-10.011,0;.5007,1.5426,0;-.2928,-7.5534,0;4.4505,8.1025,0;4.9246,-13.158,0;5.2017,6.8048,0;2.9511,8.1072,0;5.3921,-11.7333,0;3.4584,-13.4718,0;4.4491,5.502,0;2.1966,6.8056,0;4.3871,-10.6137,0;2.4517,-12.3537,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-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;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;3.125,4.8137,0;2.2595,5.3146,0;2.9495,-10.2132,0;2.2059,-10.8817,0;1.7569,2.717,0;2.6224,2.2161,0;1.1785,-8.4436,0;1.9221,-7.775,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.1905,3.3316,0;2.708,-8.7494,0;
Duplicates	CHEMBL107001_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107001_p0.sdf