CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108429_s0 (9016)

Formula C₃₅H₅₉N₅O₉

MW 693.88

InChIKey XEBVQLCYEMXQLM-AHZOPGHKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 109

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.01

logP 4.3463

PSA 176.79

MR 185.073

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.38078

PM7_Total_Energy_ev -8685.05326

PM7_Electronic_Energy_ev -107646.27403

PM7_Dipole_Debye 1.7372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 646.66

PM7_COSMO_Volue_cubic_ang 918.34

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 1.8699648182665425

OPENEYE_Name 2-methoxyethyl ~{N}-[(1~{S})-1-[[(1~{R},2~{R})-1-benzyl-3-[cyclohexylmethyl-[[(2~{S})-2-(2-methoxyethoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOC)O)NC(=O)C(C(C)C)NC(=O)OCCOC

Canonical_SMILES COCCOC(=O)N[C@H](C(=O)NN(C[C@H]([C@H](NC(=O)[C@H](C(C)C)NC(=O)OCCOC)Cc1ccccc1)O)CC1CCCCC1)C(C)C

InChI 1/C35H59N5O9/c1-24(2)30(37-34(44)48-19-17-46-5)32(42)36-28(21-26-13-9-7-10-14-26)29(41)23-40(22-27-15-11-8-12-16-27)39-33(43)31(25(3)4)38-35(45)49-20-18-47-6/h7,9-10,13-14,24-25,27-31,41H,8,11-12,15-23H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/f/h36-39H

InChI_3D 1S/C35H59N5O9/c1-24(2)30(37-34(44)48-19-17-46-5)32(42)36-28(21-26-13-9-7-10-14-26)29(41)23-40(22-27-15-11-8-12-16-27)39-33(43)31(25(3)4)38-35(45)49-20-18-47-6/h7,9-10,13-14,24-25,27-31,41H,8,11-12,15-23H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t28-,29-,30+,31+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,11,2,3,12,13,4,5,14,15,28,29,26,27,23,24,25,32,33,6,16,34,35,30,31,7,8,9,10,36,38,39,37,40,45,41,42,43,44,48,49,46,47/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;;;s26;s27;s7;s8;s17s18s30;s19s20s31;s23;s25s34;s7s34;s8;s9s30;s10s31;s24s25s37;d7;d8;d9;d10;s35;s9s26;s10s27;s21s28;s22s29;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;.866,9.2604,0;3.366,2.3944,0;3.232,8.8944,0;-4.3607,8.7824,0;-3.7186,8.0157,0;-4.0233,9.7238,0;-2.7291,8.1922,0;-3.0337,9.9003,0;-2.3816,9.1354,0;3.5,4.8944,0;4.5,3.8944,0;2.0981,11.1264,0;3.4641,10.7604,0;6.8301,-.6056,0;7.732,8.0284,0;0,3.7604,0;-.866,8.2604,0;0,6.7604,0;4.2321,.8944,0;4.732,8.0284,0;5.0981,.3944,0;5.732,8.0284,0;2.5,3.8944,0;1.732,9.7604,0;3.5,3.8944,0;2.5981,10.2604,0;0,4.7604,0;0,5.7604,0;1,4.7604,0;.866,8.2604,0;2.5,2.8944,0;2.232,8.8944,0;0,7.7604,0;1,3.0283,0;0,9.7604,0;4.2321,2.8944,0;3.732,9.7604,0;-1,5.7604,0;3.366,1.3944,0;3.732,8.0283,0;5.9641,-.1056,0;6.732,8.0284,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7945,9.0311,0;-4.6817,8.3991,0;-4.1517,7.7657,0;-3.5472,7.5461,0;-4.0248,10.2238,0;-4.516,9.8087,0;-2.7291,7.6922,0;-2.2368,8.1044,0;-2.6022,10.1528,0;-3.2066,10.3694,0;-2.0617,9.5197,0;3,4.8944,0;4,4.8944,0;3.5,5.3944,0;4.5,4.3944,0;4.5,3.3944,0;5,3.8944,0;2.5311,11.3764,0;1.6651,10.8764,0;1.8481,11.5594,0;3.2141,11.1934,0;3.7141,10.3274,0;3.8971,11.0104,0;7.0801,-.1726,0;6.5801,-1.0386,0;7.2631,-.8556,0;7.732,7.5284,0;7.732,8.5284,0;8.232,8.0284,0;.5,3.7604,0;-.5,3.7604,0;-1.116,7.8274,0;-.616,8.6934,0;.5,6.7604,0;-.5,6.7604,0;3.9821,.4614,0;4.4821,1.3274,0;4.732,8.5284,0;4.732,7.5284,0;5.3481,.8274,0;4.8481,-.0386,0;5.732,7.5284,0;5.732,8.5284,0;2.5,4.3944,0;1.482,10.1934,0;3.5,3.3944,0;2.8481,9.8274,0;-.5,4.7604,0;.5,5.7604,0;1.25,5.1934,0;1.299,8.0104,0;2.067,2.6444,0;1.982,8.4614,0;-1.25,6.1934,0;

Duplicates CHEMBL108429_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.sdf

Formula	C₃₅H₅₉N₅O₉
MW	693.88
InChIKey	XEBVQLCYEMXQLM-AHZOPGHKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	109
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.01
logP	4.3463
PSA	176.79
MR	185.073
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.38078
PM7_Total_Energy_ev	-8685.05326
PM7_Electronic_Energy_ev	-107646.27403
PM7_Dipole_Debye	1.7372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	646.66
PM7_COSMO_Volue_cubic_ang	918.34
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	1.8699648182665425
OPENEYE_Name	2-methoxyethyl ~{N}-[(1~{S})-1-[[(1~{R},2~{R})-1-benzyl-3-[cyclohexylmethyl-[[(2~{S})-2-(2-methoxyethoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOC)O)NC(=O)C(C(C)C)NC(=O)OCCOC
Canonical_SMILES	COCCOC(=O)N[C@H](C(=O)NN(C[C@H]([C@H](NC(=O)[C@H](C(C)C)NC(=O)OCCOC)Cc1ccccc1)O)CC1CCCCC1)C(C)C
InChI	1/C35H59N5O9/c1-24(2)30(37-34(44)48-19-17-46-5)32(42)36-28(21-26-13-9-7-10-14-26)29(41)23-40(22-27-15-11-8-12-16-27)39-33(43)31(25(3)4)38-35(45)49-20-18-47-6/h7,9-10,13-14,24-25,27-31,41H,8,11-12,15-23H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/f/h36-39H
InChI_3D	1S/C35H59N5O9/c1-24(2)30(37-34(44)48-19-17-46-5)32(42)36-28(21-26-13-9-7-10-14-26)29(41)23-40(22-27-15-11-8-12-16-27)39-33(43)31(25(3)4)38-35(45)49-20-18-47-6/h7,9-10,13-14,24-25,27-31,41H,8,11-12,15-23H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t28-,29-,30+,31+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,11,2,3,12,13,4,5,14,15,28,29,26,27,23,24,25,32,33,6,16,34,35,30,31,7,8,9,10,36,38,39,37,40,45,41,42,43,44,48,49,46,47/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;s14s15;;;;;;;s6;s16;;;;s26;s27;s7;s8;s17s18s30;s19s20s31;s23;s25s34;s7s34;s8;s9s30;s10s31;s24s25s37;d7;d8;d9;d10;s35;s9s26;s10s27;s21s28;s22s29;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;.866,9.2604,0;3.366,2.3944,0;3.232,8.8944,0;-4.3607,8.7824,0;-3.7186,8.0157,0;-4.0233,9.7238,0;-2.7291,8.1922,0;-3.0337,9.9003,0;-2.3816,9.1354,0;3.5,4.8944,0;4.5,3.8944,0;2.0981,11.1264,0;3.4641,10.7604,0;6.8301,-.6056,0;7.732,8.0284,0;0,3.7604,0;-.866,8.2604,0;0,6.7604,0;4.2321,.8944,0;4.732,8.0284,0;5.0981,.3944,0;5.732,8.0284,0;2.5,3.8944,0;1.732,9.7604,0;3.5,3.8944,0;2.5981,10.2604,0;0,4.7604,0;0,5.7604,0;1,4.7604,0;.866,8.2604,0;2.5,2.8944,0;2.232,8.8944,0;0,7.7604,0;1,3.0283,0;0,9.7604,0;4.2321,2.8944,0;3.732,9.7604,0;-1,5.7604,0;3.366,1.3944,0;3.732,8.0283,0;5.9641,-.1056,0;6.732,8.0284,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7945,9.0311,0;-4.6817,8.3991,0;-4.1517,7.7657,0;-3.5472,7.5461,0;-4.0248,10.2238,0;-4.516,9.8087,0;-2.7291,7.6922,0;-2.2368,8.1044,0;-2.6022,10.1528,0;-3.2066,10.3694,0;-2.0617,9.5197,0;3,4.8944,0;4,4.8944,0;3.5,5.3944,0;4.5,4.3944,0;4.5,3.3944,0;5,3.8944,0;2.5311,11.3764,0;1.6651,10.8764,0;1.8481,11.5594,0;3.2141,11.1934,0;3.7141,10.3274,0;3.8971,11.0104,0;7.0801,-.1726,0;6.5801,-1.0386,0;7.2631,-.8556,0;7.732,7.5284,0;7.732,8.5284,0;8.232,8.0284,0;.5,3.7604,0;-.5,3.7604,0;-1.116,7.8274,0;-.616,8.6934,0;.5,6.7604,0;-.5,6.7604,0;3.9821,.4614,0;4.4821,1.3274,0;4.732,8.5284,0;4.732,7.5284,0;5.3481,.8274,0;4.8481,-.0386,0;5.732,7.5284,0;5.732,8.5284,0;2.5,4.3944,0;1.482,10.1934,0;3.5,3.3944,0;2.8481,9.8274,0;-.5,4.7604,0;.5,5.7604,0;1.25,5.1934,0;1.299,8.0104,0;2.067,2.6444,0;1.982,8.4614,0;-1.25,6.1934,0;
Duplicates	CHEMBL108429_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108429_s0.sdf