CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101904_p0 (2047)

Formula C₁₄H₂₇N₅O₄

MW 329.4

InChIKey PVXLVPHXTBKZSU-SIIHUPSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.1068

PSA 142.42

MR 84.1262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.20275

PM7_Total_Energy_ev -4198.58657

PM7_Electronic_Energy_ev -34212.16358

PM7_Dipole_Debye 4.12914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev 0.541

PM7_COSMO_Area_square_ang 336.58

PM7_COSMO_Volue_cubic_ang 423.11

PM7_Electron_Affinity_ev -0.541

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 10.018

PM7_Global_Hardness_ev 5.009

PM7_Global_Softness_ev 0.19964064683569574

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.25225

PM7_Electrophilicity_ev 1.9927155120782591

OPENEYE_Name (2~{S})-2-amino-4-methyl-~{N}-[(1~{S})-1-methyl-2-[[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]pentanamide

SMILES C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)N)NC

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

InChI 1/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/f/h16-19H

InChI_3D 1S/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/t9-,10-/m0/s1

AuxInfo 1/1/N:6,7,5,8,11,9,10,14,12,13,1,2,3,4,15,16,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s5;s4s11;s6s7s11;s13;s1s8;s2s9;s3s10;s4s12;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;-.5,-2.5981,0;2,-3.4641,0;3.866,-1.9641,0;3,-4.4641,0;4.866,1.0359,0;3.866,2.0359,0;0,1.7321,0;-.5,-.866,0;.5,-2.5981,0;3.866,.0359,0;3,-3.4641,0;3.866,-.9641,0;3.866,1.0359,0;4.866,-.9641,0;-.5,.866,0;-1,-1.7321,0;1.5,-2.5981,0;3,-2.4641,0;1,0,0;-1,-3.4641,0;1.5,-4.3301,0;4.7321,-2.4641,0;2.5,-4.4641,0;3.5,-4.4641,0;3,-4.9641,0;4.866,.5359,0;4.866,1.5359,0;5.366,1.0359,0;4.366,2.0359,0;3.366,2.0359,0;3.866,2.5359,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;.5,-3.0981,0;.5,-2.0981,0;4.366,.0359,0;3.366,.0359,0;3.5,-3.4641,0;3.366,-.9641,0;3.366,1.0359,0;5.116,-1.3971,0;5.116,-.5311,0;-1,.866,0;-1.5,-1.7321,0;1.75,-2.1651,0;2.567,-2.2141,0;

Duplicates CHEMBL101904_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.sdf

Formula	C₁₄H₂₇N₅O₄
MW	329.4
InChIKey	PVXLVPHXTBKZSU-SIIHUPSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.1068
PSA	142.42
MR	84.1262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.20275
PM7_Total_Energy_ev	-4198.58657
PM7_Electronic_Energy_ev	-34212.16358
PM7_Dipole_Debye	4.12914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	0.541
PM7_COSMO_Area_square_ang	336.58
PM7_COSMO_Volue_cubic_ang	423.11
PM7_Electron_Affinity_ev	-0.541
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	10.018
PM7_Global_Hardness_ev	5.009
PM7_Global_Softness_ev	0.19964064683569574
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.25225
PM7_Electrophilicity_ev	1.9927155120782591
OPENEYE_Name	(2~{S})-2-amino-4-methyl-~{N}-[(1~{S})-1-methyl-2-[[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]pentanamide
SMILES	C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)N)NC
Canonical_SMILES	CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)C
InChI	1/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/f/h16-19H
InChI_3D	1S/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/t9-,10-/m0/s1
AuxInfo	1/1/N:6,7,5,8,11,9,10,14,12,13,1,2,3,4,15,16,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s5;s4s11;s6s7s11;s13;s1s8;s2s9;s3s10;s4s12;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;/rC:;-.5,-2.5981,0;2,-3.4641,0;3.866,-1.9641,0;3,-4.4641,0;4.866,1.0359,0;3.866,2.0359,0;0,1.7321,0;-.5,-.866,0;.5,-2.5981,0;3.866,.0359,0;3,-3.4641,0;3.866,-.9641,0;3.866,1.0359,0;4.866,-.9641,0;-.5,.866,0;-1,-1.7321,0;1.5,-2.5981,0;3,-2.4641,0;1,0,0;-1,-3.4641,0;1.5,-4.3301,0;4.7321,-2.4641,0;2.5,-4.4641,0;3.5,-4.4641,0;3,-4.9641,0;4.866,.5359,0;4.866,1.5359,0;5.366,1.0359,0;4.366,2.0359,0;3.366,2.0359,0;3.866,2.5359,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;.5,-3.0981,0;.5,-2.0981,0;4.366,.0359,0;3.366,.0359,0;3.5,-3.4641,0;3.366,-.9641,0;3.366,1.0359,0;5.116,-1.3971,0;5.116,-.5311,0;-1,.866,0;-1.5,-1.7321,0;1.75,-2.1651,0;2.567,-2.2141,0;
Duplicates	CHEMBL101904_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p0.sdf