CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104683_p0 (4867)

Formula C₃₂H₅₈N₈O₆S₂

MW 714.98

InChIKey DXBMQQLBQTVBBQ-MJRGTGDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.43

logP 3.1752

PSA 249.26

MR 198.412

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.43299

PM7_Total_Energy_ev -8332.71048

PM7_Electronic_Energy_ev -103643.88581

PM7_Dipole_Debye 10.02302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 642.65

PM7_COSMO_Volue_cubic_ang 912.34

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.958765671353025

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-(3-methylbutanoylamino)-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-(3-methylbutanoylamino)-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES C(=O)(C1C(SC(N1)C(C(=O)NCC)NC(=O)CC(C)C)(C)C)NCCNC(=O)C2C(SC(N2)C(C(=O)NCC)NC(=O)CC(C)C)(C)C

Canonical_SMILES CCNC(=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)NCC)NC(=O)CC(C)C)NC(=O)CC(C)C

InChI 1/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/f/h33-38H

InChI_3D 1S/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/t21-,22-,23+,24+,29-,30-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,13,14,15,16,25,26,27,28,23,24,31,32,3,4,29,30,7,8,5,6,1,2,9,10,11,12,37,38,35,36,39,40,33,34,43,44,45,46,41,42,47,48/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7;s8;s11;s11;s12;s12;;;;;;;s3;s4;s17;s18;;s27;s5s9;s6s10;s19s20s23;s21s22s24;s7s9;s8s10;s1s27;s2s28;s5s25;s6s26;s3s29;s4s30;d1;d2;d3;d4;d5;d6;s9s11;s10s12;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;3.2448,-7.7505,0;2.6795,1.3165,0;2.2189,-8.853,0;;-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;5.2771,.8139,0;3.2463,-11.2911,0;1.9519,5.7814,0;3.3183,6.146,0;4.0635,-5.6697,0;5.4757,-5.7448,0;2.3166,4.415,0;3.9884,-7.0819,0;4.4115,1.3148,0;2.5777,-10.5474,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.5503,-8.1093,0;2.8175,5.2805,0;4.7321,-6.4134,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;1.9091,-9.8038,0;2.3148,2.6829,0;2.294,-7.4408,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;3.4519,-8.7288,0;2.6785,.3165,0;3.1972,-8.6458,0;.5007,1.5426,0;-.2928,-7.5534,0;-.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;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;2.8744,-11.6254,0;3.6181,-10.9568,0;3.5805,-11.6629,0;1.7015,5.3486,0;2.2024,6.2141,0;1.5192,6.0318,0;2.8856,6.3965,0;3.7511,5.8956,0;3.5688,6.5788,0;3.6917,-6.004,0;4.4354,-5.3354,0;3.7292,-5.2979,0;5.1415,-5.373,0;5.81,-6.1166,0;5.8476,-5.4105,0;2.7494,4.1646,0;1.8838,4.6654,0;3.6542,-6.7101,0;4.3227,-7.4538,0;4.1611,.882,0;4.662,1.7476,0;2.9495,-10.2132,0;2.2059,-10.8817,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.1785,-8.4436,0;3.2502,5.0301,0;5.0664,-6.7852,0;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;1.42,-9.9074,0;2.8148,2.6824,0;2.1904,-6.9516,0;

Duplicates CHEMBL104683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.sdf

Formula	C₃₂H₅₈N₈O₆S₂
MW	714.98
InChIKey	DXBMQQLBQTVBBQ-MJRGTGDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.43
logP	3.1752
PSA	249.26
MR	198.412
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.43299
PM7_Total_Energy_ev	-8332.71048
PM7_Electronic_Energy_ev	-103643.88581
PM7_Dipole_Debye	10.02302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	642.65
PM7_COSMO_Volue_cubic_ang	912.34
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.958765671353025
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-(3-methylbutanoylamino)-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-1-(3-methylbutanoylamino)-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	C(=O)(C1C(SC(N1)C(C(=O)NCC)NC(=O)CC(C)C)(C)C)NCCNC(=O)C2C(SC(N2)C(C(=O)NCC)NC(=O)CC(C)C)(C)C
Canonical_SMILES	CCNC(=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)NCC)NC(=O)CC(C)C)NC(=O)CC(C)C
InChI	1/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/f/h33-38H
InChI_3D	1S/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/t21-,22-,23+,24+,29-,30-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,13,14,15,16,25,26,27,28,23,24,31,32,3,4,29,30,7,8,5,6,1,2,9,10,11,12,37,38,35,36,39,40,33,34,43,44,45,46,41,42,47,48/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7;s8;s11;s11;s12;s12;;;;;;;s3;s4;s17;s18;;s27;s5s9;s6s10;s19s20s23;s21s22s24;s7s9;s8s10;s1s27;s2s28;s5s25;s6s26;s3s29;s4s30;d1;d2;d3;d4;d5;d6;s9s11;s10s12;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;3.2448,-7.7505,0;2.6795,1.3165,0;2.2189,-8.853,0;;-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;5.2771,.8139,0;3.2463,-11.2911,0;1.9519,5.7814,0;3.3183,6.146,0;4.0635,-5.6697,0;5.4757,-5.7448,0;2.3166,4.415,0;3.9884,-7.0819,0;4.4115,1.3148,0;2.5777,-10.5474,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.5503,-8.1093,0;2.8175,5.2805,0;4.7321,-6.4134,0;1.0014,0,0;-.1209,-5.9407,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;1.9091,-9.8038,0;2.3148,2.6829,0;2.294,-7.4408,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;3.4519,-8.7288,0;2.6785,.3165,0;3.1972,-8.6458,0;.5007,1.5426,0;-.2928,-7.5534,0;-.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;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;2.8744,-11.6254,0;3.6181,-10.9568,0;3.5805,-11.6629,0;1.7015,5.3486,0;2.2024,6.2141,0;1.5192,6.0318,0;2.8856,6.3965,0;3.7511,5.8956,0;3.5688,6.5788,0;3.6917,-6.004,0;4.4354,-5.3354,0;3.7292,-5.2979,0;5.1415,-5.373,0;5.81,-6.1166,0;5.8476,-5.4105,0;2.7494,4.1646,0;1.8838,4.6654,0;3.6542,-6.7101,0;4.3227,-7.4538,0;4.1611,.882,0;4.662,1.7476,0;2.9495,-10.2132,0;2.2059,-10.8817,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.1785,-8.4436,0;3.2502,5.0301,0;5.0664,-6.7852,0;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;1.42,-9.9074,0;2.8148,2.6824,0;2.1904,-6.9516,0;
Duplicates	CHEMBL104683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104683_p0.sdf