CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103749 (3862)

Formula C₃₂H₄₀N₄O₅S

MW 592.75

InChIKey NFVYUZHKTVRRMU-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 6.098

PSA 154.73

MR 163.867

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.46796

PM7_Total_Energy_ev -6869.28886

PM7_Electronic_Energy_ev -74219.87623

PM7_Dipole_Debye 2.17472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 568.34

PM7_COSMO_Volue_cubic_ang 763.27

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.5214859242650722

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-oxo-2-thiazol-2-yl-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)c2nccs2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)Cc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C32H40N4O5S/c1-21(2)17-26(29(38)34-25(19-23-11-7-5-8-12-23)28(37)31-33-15-16-42-31)35-30(39)27(18-22(3)4)36-32(40)41-20-24-13-9-6-10-14-24/h5-16,21-22,25-27H,17-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/f/h34-36H

InChI_3D 1S/C32H40N4O5S/c1-21(2)17-26(29(38)34-25(19-23-11-7-5-8-12-23)28(37)31-33-15-16-42-31)35-30(39)27(18-22(3)4)36-32(40)41-20-24-13-9-6-10-14-24/h5-16,21-22,25-27H,17-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,26,27,24,25,31,32,13,14,28,29,30,16,17,18,15,19,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;s15;;;;;;;;s13;s14;;;s16s24;s17s26;s18s27;s20s21s26;s22s23s27;s11d15;s17s28;s18s29;s19s30;d16;d17;d18;d19;s19s25;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s35;s36;/rC:7.109,1.6293,0;9.8441,7.2435,0;6.804,2.5817,0;6.441,.8851,0;9.1761,6.4993,0;9.5391,8.1959,0;5.8211,2.792,0;5.4581,1.0954,0;8.1932,6.7096,0;8.5561,8.4062,0;;-.3065,.9519,0;5.1431,2.0499,0;7.8782,7.6641,0;1.3131,.9519,0;2.9782,1.4905,0;1.9018,3.629,0;2.9342,6.065,0;5.2523,7.3403,0;.4172,4.9693,0;.3451,6.3816,0;2.79,8.8897,0;1.3776,8.8176,0;4.1652,2.2591,0;6.9003,7.8733,0;1.8296,5.0414,0;2.8621,7.4774,0;3.1874,2.4683,0;2.5719,4.3713,0;3.6043,6.8073,0;1.0874,5.7115,0;2.1198,8.1475,0;1.0014,0,0;2.2095,2.6776,0;3.242,5.1135,0;4.2745,7.5495,0;3.7204,.8204,0;.9239,3.8382,0;1.9564,6.2742,0;5.5601,6.3888,0;5.9225,8.0826,0;.5007,1.5426,0;7.598,1.5247,0;10.333,7.1389,0;7.1396,2.9524,0;6.5956,.4096,0;9.3307,6.0238,0;9.8747,8.5666,0;5.6686,3.2682,0;5.1241,.7233,0;7.8592,6.3375,0;8.4037,8.8824,0;-.2944,-.4041,0;-.7821,1.1062,0;.7884,4.6342,0;.0461,5.3043,0;.0822,4.5981,0;.01,6.0105,0;.6802,6.7528,0;-.026,6.7167,0;3.1611,8.5547,0;2.4188,9.2248,0;3.125,9.2609,0;1.7126,9.1887,0;1.0425,8.4465,0;1.0065,9.1527,0;4.2699,2.7481,0;4.0606,1.7702,0;6.7957,7.3844,0;7.0049,8.3623,0;1.4946,4.6703,0;2.1647,5.4125,0;3.1971,7.8485,0;2.527,7.1062,0;3.292,2.9573,0;2.943,4.0362,0;3.9755,6.4722,0;1.4224,6.0826,0;1.7848,7.7764,0;1.8744,2.3064,0;3.7309,5.0089,0;4.1206,8.0252,0;

Duplicates CHEMBL103749

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.sdf

Formula	C₃₂H₄₀N₄O₅S
MW	592.75
InChIKey	NFVYUZHKTVRRMU-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	6.098
PSA	154.73
MR	163.867
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.46796
PM7_Total_Energy_ev	-6869.28886
PM7_Electronic_Energy_ev	-74219.87623
PM7_Dipole_Debye	2.17472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	568.34
PM7_COSMO_Volue_cubic_ang	763.27
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.5214859242650722
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-oxo-2-thiazol-2-yl-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)c2nccs2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)Cc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C32H40N4O5S/c1-21(2)17-26(29(38)34-25(19-23-11-7-5-8-12-23)28(37)31-33-15-16-42-31)35-30(39)27(18-22(3)4)36-32(40)41-20-24-13-9-6-10-14-24/h5-16,21-22,25-27H,17-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/f/h34-36H
InChI_3D	1S/C32H40N4O5S/c1-21(2)17-26(29(38)34-25(19-23-11-7-5-8-12-23)28(37)31-33-15-16-42-31)35-30(39)27(18-22(3)4)36-32(40)41-20-24-13-9-6-10-14-24/h5-16,21-22,25-27H,17-20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,26,27,24,25,31,32,13,14,28,29,30,16,17,18,15,19,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;s15;;;;;;;;s13;s14;;;s16s24;s17s26;s18s27;s20s21s26;s22s23s27;s11d15;s17s28;s18s29;s19s30;d16;d17;d18;d19;s19s25;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s35;s36;/rC:7.109,1.6293,0;9.8441,7.2435,0;6.804,2.5817,0;6.441,.8851,0;9.1761,6.4993,0;9.5391,8.1959,0;5.8211,2.792,0;5.4581,1.0954,0;8.1932,6.7096,0;8.5561,8.4062,0;;-.3065,.9519,0;5.1431,2.0499,0;7.8782,7.6641,0;1.3131,.9519,0;2.9782,1.4905,0;1.9018,3.629,0;2.9342,6.065,0;5.2523,7.3403,0;.4172,4.9693,0;.3451,6.3816,0;2.79,8.8897,0;1.3776,8.8176,0;4.1652,2.2591,0;6.9003,7.8733,0;1.8296,5.0414,0;2.8621,7.4774,0;3.1874,2.4683,0;2.5719,4.3713,0;3.6043,6.8073,0;1.0874,5.7115,0;2.1198,8.1475,0;1.0014,0,0;2.2095,2.6776,0;3.242,5.1135,0;4.2745,7.5495,0;3.7204,.8204,0;.9239,3.8382,0;1.9564,6.2742,0;5.5601,6.3888,0;5.9225,8.0826,0;.5007,1.5426,0;7.598,1.5247,0;10.333,7.1389,0;7.1396,2.9524,0;6.5956,.4096,0;9.3307,6.0238,0;9.8747,8.5666,0;5.6686,3.2682,0;5.1241,.7233,0;7.8592,6.3375,0;8.4037,8.8824,0;-.2944,-.4041,0;-.7821,1.1062,0;.7884,4.6342,0;.0461,5.3043,0;.0822,4.5981,0;.01,6.0105,0;.6802,6.7528,0;-.026,6.7167,0;3.1611,8.5547,0;2.4188,9.2248,0;3.125,9.2609,0;1.7126,9.1887,0;1.0425,8.4465,0;1.0065,9.1527,0;4.2699,2.7481,0;4.0606,1.7702,0;6.7957,7.3844,0;7.0049,8.3623,0;1.4946,4.6703,0;2.1647,5.4125,0;3.1971,7.8485,0;2.527,7.1062,0;3.292,2.9573,0;2.943,4.0362,0;3.9755,6.4722,0;1.4224,6.0826,0;1.7848,7.7764,0;1.8744,2.3064,0;3.7309,5.0089,0;4.1206,8.0252,0;
Duplicates	CHEMBL103749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103749.sdf