CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110417 (11265)

Formula C₁₆H₂₉N₃O₆

MW 359.42

InChIKey ORIIRLCDJGETQD-HZMJXIHCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.4124

PSA 144.83

MR 90.9647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.09883

PM7_Total_Energy_ev -4689.68936

PM7_Electronic_Energy_ev -38354.96474

PM7_Dipole_Debye 6.03883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 378.73

PM7_COSMO_Volue_cubic_ang 458.4

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.876

PM7_Global_Hardness_ev 4.938

PM7_Global_Softness_ev 0.2025111381125962

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.2345

PM7_Electrophilicity_ev 2.240544349939247

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C)CO

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

InChI 1/C16H29N3O6/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)/f/h17-19,24H

InChI_3D 1S/C16H29N3O6/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)/t11-,12-,13-/m0/s1

AuxInfo 1/1/N:6,7,8,9,5,10,11,15,16,1,13,12,14,3,2,4,17,18,19,25,20,22,21,23,24/E:(1,2)(3,4)(24,25)/F:6,7,8,9,5,10,11,15,16,1,13,12,14,3,2,4,17,18,19,25,20,22,21,24,23/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;s2s11;s3s10;s4;s6s7s10;s8s9s14;s1s12;s2s13;s3s14;d1;d2;d3;d4;s4;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s25;/rC:;.866,1.2321,0;2.2321,.5981,0;4.5981,.9641,0;-.5,-.866,0;1.5981,-2.5,0;.2321,-2.866,0;3.366,2.8301,0;2,2.4641,0;1.2321,-1.134,0;.5,2.5981,0;0,1.7321,0;1.7321,-.2679,0;3.7321,1.4641,0;.7321,-2,0;2.866,1.9641,0;-.5,.866,0;.866,.2321,0;3.2321,.5981,0;1,0,0;1.7321,1.7321,0;1.7321,1.4641,0;4.5981,-.0359,0;5.4641,1.4641,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.8481,-2.067,0;1.3481,-2.933,0;2.0311,-2.75,0;.6651,-3.116,0;-.201,-2.616,0;-.0179,-3.299,0;3.799,2.5801,0;2.933,3.0801,0;3.616,3.2631,0;1.75,2.0311,0;2.25,2.8971,0;1.567,2.7141,0;.799,-.884,0;1.6651,-1.384,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;2.1651,-.5179,0;3.9821,1.8971,0;.299,-1.75,0;2.616,1.5311,0;-1,.866,0;.433,-.0179,0;3.4821,.1651,0;5.8971,1.2141,0;.75,3.8971,0;

Duplicates CHEMBL110417;CHEMBL112802;CHEMBL113629;CHEMBL323167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.sdf

Formula	C₁₆H₂₉N₃O₆
MW	359.42
InChIKey	ORIIRLCDJGETQD-HZMJXIHCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.4124
PSA	144.83
MR	90.9647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.09883
PM7_Total_Energy_ev	-4689.68936
PM7_Electronic_Energy_ev	-38354.96474
PM7_Dipole_Debye	6.03883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	378.73
PM7_COSMO_Volue_cubic_ang	458.4
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.876
PM7_Global_Hardness_ev	4.938
PM7_Global_Softness_ev	0.2025111381125962
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.2345
PM7_Electrophilicity_ev	2.240544349939247
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)NC(=O)C
InChI	1/C16H29N3O6/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)/f/h17-19,24H
InChI_3D	1S/C16H29N3O6/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)/t11-,12-,13-/m0/s1
AuxInfo	1/1/N:6,7,8,9,5,10,11,15,16,1,13,12,14,3,2,4,17,18,19,25,20,22,21,23,24/E:(1,2)(3,4)(24,25)/F:6,7,8,9,5,10,11,15,16,1,13,12,14,3,2,4,17,18,19,25,20,22,21,24,23/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;s2s11;s3s10;s4;s6s7s10;s8s9s14;s1s12;s2s13;s3s14;d1;d2;d3;d4;s4;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s25;/rC:;.866,1.2321,0;2.2321,.5981,0;4.5981,.9641,0;-.5,-.866,0;1.5981,-2.5,0;.2321,-2.866,0;3.366,2.8301,0;2,2.4641,0;1.2321,-1.134,0;.5,2.5981,0;0,1.7321,0;1.7321,-.2679,0;3.7321,1.4641,0;.7321,-2,0;2.866,1.9641,0;-.5,.866,0;.866,.2321,0;3.2321,.5981,0;1,0,0;1.7321,1.7321,0;1.7321,1.4641,0;4.5981,-.0359,0;5.4641,1.4641,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.8481,-2.067,0;1.3481,-2.933,0;2.0311,-2.75,0;.6651,-3.116,0;-.201,-2.616,0;-.0179,-3.299,0;3.799,2.5801,0;2.933,3.0801,0;3.616,3.2631,0;1.75,2.0311,0;2.25,2.8971,0;1.567,2.7141,0;.799,-.884,0;1.6651,-1.384,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;2.1651,-.5179,0;3.9821,1.8971,0;.299,-1.75,0;2.616,1.5311,0;-1,.866,0;.433,-.0179,0;3.4821,.1651,0;5.8971,1.2141,0;.75,3.8971,0;
Duplicates	CHEMBL110417;CHEMBL112802;CHEMBL113629;CHEMBL323167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110417.sdf