CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194441 (2537051)

Formula C₁₄H₂₇N₂O₅P

MW 334.35

InChIKey WWRUFTGLOJIFNV-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.623

PSA 103.54

MR 85.7749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.72554

PM7_Total_Energy_ev -4109.7282

PM7_Electronic_Energy_ev -28630.36795

PM7_Dipole_Debye 1.72733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 394.15

PM7_COSMO_Volue_cubic_ang 416.33

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -3.984

PM7_Electronigativity_ev 3.984

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 1.6725243414120126

OPENEYE_Name ethyl 2-[[[(2-ethoxy-2-oxo-ethyl)amino]-(4-methylpent-3-enyl)phosphoryl]amino]acetate

SMILES C(=C(C)C)CCP(=O)(NCC(=O)OCC)NCC(=O)OCC

Canonical_SMILES CCOC(=O)CNP(=O)(NCC(=O)OCC)CCC=C(C)C

InChI 1/C14H27N2O5P/c1-5-20-13(17)10-15-22(19,9-7-8-12(3)4)16-11-14(18)21-6-2/h8H,5-7,9-11H2,1-4H3,(H2,15,16,19)/f/h15-16H

InChI_3D 1S/C14H27N2O5P/c1-5-20-13(17)10-15-22(19,9-7-8-12(3)4)16-11-14(18)21-6-2/h8H,5-7,9-11H2,1-4H3,(H2,15,16,19)

AuxInfo 1/1/N:7,8,5,6,12,13,9,1,14,10,11,2,3,4,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s2;;;s1;s3;s4;s7;s8;s9;s10;s11;d3;d4;;s3s12;s4s13;s14s15s16d19;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.5,-.866,0;-4.0981,3.0981,0;-.634,5.0981,0;0,-1.7321,0;-1.5,-.866,0;-6.6962,3.5981,0;.2321,7.5981,0;-.5,.866,0;-3.2321,2.5981,0;-.634,4.0981,0;-5.8301,3.0981,0;.2321,6.5981,0;-1,1.7321,0;-2.366,2.0981,0;-.634,3.0981,0;-4.0981,4.0981,0;-1.5,5.5981,0;-2,3.4641,0;-4.9641,2.5981,0;.2321,5.5981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.9462,3.1651,0;-6.4462,4.0311,0;-7.1292,3.8481,0;.7321,7.5981,0;-.2679,7.5981,0;.2321,8.0981,0;-.933,.616,0;-.067,1.116,0;-2.982,3.0311,0;-3.4821,2.1651,0;-1.134,4.0981,0;-.134,4.0981,0;-5.5801,3.5311,0;-6.0801,2.6651,0;-.2679,6.5981,0;.7321,6.5981,0;-1.433,1.4821,0;-.567,1.9821,0;-2.366,1.5981,0;-.201,2.8481,0;

Duplicates CHEMBL5194441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.sdf

Formula	C₁₄H₂₇N₂O₅P
MW	334.35
InChIKey	WWRUFTGLOJIFNV-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.623
PSA	103.54
MR	85.7749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.72554
PM7_Total_Energy_ev	-4109.7282
PM7_Electronic_Energy_ev	-28630.36795
PM7_Dipole_Debye	1.72733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	394.15
PM7_COSMO_Volue_cubic_ang	416.33
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-3.984
PM7_Electronigativity_ev	3.984
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	1.6725243414120126
OPENEYE_Name	ethyl 2-[[[(2-ethoxy-2-oxo-ethyl)amino]-(4-methylpent-3-enyl)phosphoryl]amino]acetate
SMILES	C(=C(C)C)CCP(=O)(NCC(=O)OCC)NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CNP(=O)(NCC(=O)OCC)CCC=C(C)C
InChI	1/C14H27N2O5P/c1-5-20-13(17)10-15-22(19,9-7-8-12(3)4)16-11-14(18)21-6-2/h8H,5-7,9-11H2,1-4H3,(H2,15,16,19)/f/h15-16H
InChI_3D	1S/C14H27N2O5P/c1-5-20-13(17)10-15-22(19,9-7-8-12(3)4)16-11-14(18)21-6-2/h8H,5-7,9-11H2,1-4H3,(H2,15,16,19)
AuxInfo	1/1/N:7,8,5,6,12,13,9,1,14,10,11,2,3,4,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s2;;;s1;s3;s4;s7;s8;s9;s10;s11;d3;d4;;s3s12;s4s13;s14s15s16d19;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.5,-.866,0;-4.0981,3.0981,0;-.634,5.0981,0;0,-1.7321,0;-1.5,-.866,0;-6.6962,3.5981,0;.2321,7.5981,0;-.5,.866,0;-3.2321,2.5981,0;-.634,4.0981,0;-5.8301,3.0981,0;.2321,6.5981,0;-1,1.7321,0;-2.366,2.0981,0;-.634,3.0981,0;-4.0981,4.0981,0;-1.5,5.5981,0;-2,3.4641,0;-4.9641,2.5981,0;.2321,5.5981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.9462,3.1651,0;-6.4462,4.0311,0;-7.1292,3.8481,0;.7321,7.5981,0;-.2679,7.5981,0;.2321,8.0981,0;-.933,.616,0;-.067,1.116,0;-2.982,3.0311,0;-3.4821,2.1651,0;-1.134,4.0981,0;-.134,4.0981,0;-5.5801,3.5311,0;-6.0801,2.6651,0;-.2679,6.5981,0;.7321,6.5981,0;-1.433,1.4821,0;-.567,1.9821,0;-2.366,1.5981,0;-.201,2.8481,0;
Duplicates	CHEMBL5194441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194441.sdf