CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101066_p7 (1136)

Formula C₁₅H₂₉N₄O₅

MW 345.42

InChIKey GEXSGIPVYWYDQJ-MIVGESNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.8841

PSA 141.24

MR 88.4742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.63392

PM7_Total_Energy_ev -4451.17249

PM7_Electronic_Energy_ev -38204.49492

PM7_Dipole_Debye 5.92777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.876

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 329.07

PM7_COSMO_Volue_cubic_ang 441.92

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 12.876

PM7_Energy_Gap_ev 9.492

PM7_Global_Hardness_ev 4.746

PM7_Global_Softness_ev 0.21070375052675938

PM7_Chemical_Potential_ev -8.13

PM7_Electronigativity_ev 8.13

PM7_Back_Donation_Energy_ev -1.1865

PM7_Electrophilicity_ev 6.963432364096081

OPENEYE_Name [(1~{S})-1-[[(1~{S})-2-[[2-[(2-ethoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])NCC(=O)OCC

Canonical_SMILES CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C

InChI 1/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/p+1/fC15H29N4O5/h16-19H/q+1

InChI_3D 1S/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/p+1/t10-,11-/m0/s1

AuxInfo 1/1/N:5,7,8,6,12,11,9,10,15,13,14,1,4,2,3,16,18,17,19,20,23,21,22,24/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;;s5;s2s6;s3s11;s7s8s11;s14;s2s9;s1s10;s3s13;d1;d2;d3;d4;s4s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;s16;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-2.5,.866,0;-5,1.7321,0;1.5,-2.5981,0;3.366,-6.0981,0;4.366,-5.0981,0;-.5,-.866,0;-1.5,.866,0;2.366,-5.0981,0;-4,1.7321,0;.5,-2.5981,0;1.366,-5.0981,0;3.366,-5.0981,0;1.366,-6.0981,0;-1,-1.7321,0;-.5,.866,0;.5,-3.5981,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-3,0,0;-3,1.7321,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;1.5,-3.0981,0;1.5,-2.0981,0;2,-2.5981,0;2.866,-6.0981,0;3.866,-6.0981,0;3.366,-6.5981,0;4.366,-5.5981,0;4.366,-4.5981,0;4.866,-5.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;2.366,-4.5981,0;2.366,-5.5981,0;-4,1.2321,0;-4,2.2321,0;.5,-2.0981,0;.866,-5.0981,0;3.366,-4.5981,0;1.866,-6.0981,0;.866,-6.0981,0;-1.5,-1.7321,0;-.25,1.299,0;.067,-3.8481,0;1.366,-6.5981,0;

Duplicates CHEMBL101066_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.sdf

Formula	C₁₅H₂₉N₄O₅
MW	345.42
InChIKey	GEXSGIPVYWYDQJ-MIVGESNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.8841
PSA	141.24
MR	88.4742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.63392
PM7_Total_Energy_ev	-4451.17249
PM7_Electronic_Energy_ev	-38204.49492
PM7_Dipole_Debye	5.92777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.876
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	329.07
PM7_COSMO_Volue_cubic_ang	441.92
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	12.876
PM7_Energy_Gap_ev	9.492
PM7_Global_Hardness_ev	4.746
PM7_Global_Softness_ev	0.21070375052675938
PM7_Chemical_Potential_ev	-8.13
PM7_Electronigativity_ev	8.13
PM7_Back_Donation_Energy_ev	-1.1865
PM7_Electrophilicity_ev	6.963432364096081
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-2-[[2-[(2-ethoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C
InChI	1/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/p+1/fC15H29N4O5/h16-19H/q+1
InChI_3D	1S/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/p+1/t10-,11-/m0/s1
AuxInfo	1/1/N:5,7,8,6,12,11,9,10,15,13,14,1,4,2,3,16,18,17,19,20,23,21,22,24/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;;s5;s2s6;s3s11;s7s8s11;s14;s2s9;s1s10;s3s13;d1;d2;d3;d4;s4s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;s16;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-2.5,.866,0;-5,1.7321,0;1.5,-2.5981,0;3.366,-6.0981,0;4.366,-5.0981,0;-.5,-.866,0;-1.5,.866,0;2.366,-5.0981,0;-4,1.7321,0;.5,-2.5981,0;1.366,-5.0981,0;3.366,-5.0981,0;1.366,-6.0981,0;-1,-1.7321,0;-.5,.866,0;.5,-3.5981,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-3,0,0;-3,1.7321,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;1.5,-3.0981,0;1.5,-2.0981,0;2,-2.5981,0;2.866,-6.0981,0;3.866,-6.0981,0;3.366,-6.5981,0;4.366,-5.5981,0;4.366,-4.5981,0;4.866,-5.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;2.366,-4.5981,0;2.366,-5.5981,0;-4,1.2321,0;-4,2.2321,0;.5,-2.0981,0;.866,-5.0981,0;3.366,-4.5981,0;1.866,-6.0981,0;.866,-6.0981,0;-1.5,-1.7321,0;-.25,1.299,0;.067,-3.8481,0;1.366,-6.5981,0;
Duplicates	CHEMBL101066_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p7.sdf