CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102893 (3002)

Formula C₂₁H₃₁N₅O₆

MW 449.51

InChIKey SDYHTAPICGJMPG-ASSCXCGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.19

logP 1.8138

PSA 168.72

MR 115.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.96608

PM7_Total_Energy_ev -5703.09879

PM7_Electronic_Energy_ev -51000.74892

PM7_Dipole_Debye 6.7419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 448.14

PM7_COSMO_Volue_cubic_ang 565.38

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 9.416

PM7_Global_Hardness_ev 4.708

PM7_Global_Softness_ev 0.21240441801189464

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.177

PM7_Electrophilicity_ev 2.7256112999150384

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N)C)CC(C)C

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

InChI 1/C21H31N5O6/c1-13(2)9-16(26-21(31)32-12-15-7-5-4-6-8-15)20(30)25-14(3)19(29)24-11-18(28)23-10-17(22)27/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,26,31)/f/h23-26H,22H2

InChI_3D 1S/C21H31N5O6/c1-13(2)9-16(26-21(31)32-12-15-7-5-4-6-8-15)20(30)25-14(3)19(29)24-11-18(28)23-10-17(22)27/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,26,31)/t14-,16-/m0/s1

AuxInfo 1/1/N:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,8,9,10,11,22,23,24,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s8;;s9s12;s10s18;s13s14s18;s7;s8s16;s9s17;s10s19;s11s20;d7;d8;d9;d10;d11;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8301,12.5726,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;0,3.0104,0;-3.3301,11.7066,0;-3.8301,9.1085,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-3.3301,13.4386,0;-3.8301,10.8405,0;-4.3301,8.2424,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-1.8301,12.5726,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-.5,3.0104,0;.5,3.0104,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-3.8301,13.4386,0;-3.0801,13.8716,0;-4.3301,10.8405,0;-4.8301,8.2424,0;-3.0311,6.2604,0;-1.7321,3.5104,0;

Duplicates CHEMBL102893

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.sdf

Formula	C₂₁H₃₁N₅O₆
MW	449.51
InChIKey	SDYHTAPICGJMPG-ASSCXCGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.19
logP	1.8138
PSA	168.72
MR	115.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.96608
PM7_Total_Energy_ev	-5703.09879
PM7_Electronic_Energy_ev	-51000.74892
PM7_Dipole_Debye	6.7419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	448.14
PM7_COSMO_Volue_cubic_ang	565.38
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	9.416
PM7_Global_Hardness_ev	4.708
PM7_Global_Softness_ev	0.21240441801189464
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.177
PM7_Electrophilicity_ev	2.7256112999150384
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N)C)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)C)NC(=O)OCc1ccccc1)C
InChI	1/C21H31N5O6/c1-13(2)9-16(26-21(31)32-12-15-7-5-4-6-8-15)20(30)25-14(3)19(29)24-11-18(28)23-10-17(22)27/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,26,31)/f/h23-26H,22H2
InChI_3D	1S/C21H31N5O6/c1-13(2)9-16(26-21(31)32-12-15-7-5-4-6-8-15)20(30)25-14(3)19(29)24-11-18(28)23-10-17(22)27/h4-8,13-14,16H,9-12H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,30)(H,26,31)/t14-,16-/m0/s1
AuxInfo	1/1/N:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,8,9,10,11,22,23,24,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s8;;s9s12;s10s18;s13s14s18;s7;s8s16;s9s17;s10s19;s11s20;d7;d8;d9;d10;d11;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8301,12.5726,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;0,3.0104,0;-3.3301,11.7066,0;-3.8301,9.1085,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-3.3301,13.4386,0;-3.8301,10.8405,0;-4.3301,8.2424,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-1.8301,12.5726,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-.5,3.0104,0;.5,3.0104,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-3.8301,13.4386,0;-3.0801,13.8716,0;-4.3301,10.8405,0;-4.8301,8.2424,0;-3.0311,6.2604,0;-1.7321,3.5104,0;
Duplicates	CHEMBL102893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102893.sdf