CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190843 (2533100)

Formula C₆H₁₆NO₃P

MW 181.17

InChIKey GLBKTDWFAKSVGS-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1679

PSA 57.37

MR 44.5912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.97616

PM7_Total_Energy_ev -2202.72936

PM7_Electronic_Energy_ev -11432.71937

PM7_Dipole_Debye 2.77972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 219.63

PM7_COSMO_Volue_cubic_ang 224.57

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 1.978731796116505

OPENEYE_Name ~{N}-diethoxyphosphorylethanamine

SMILES CCNP(=O)(OCC)OCC

Canonical_SMILES CCNP(=O)(OCC)OCC

InChI 1/C6H16NO3P/c1-4-7-11(8,9-5-2)10-6-3/h4-6H2,1-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H16NO3P/c1-4-7-11(8,9-5-2)10-6-3/h4-6H2,1-3H3,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:27nCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;;s5;s6;s7d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;5.0981,.634,0;4,-3.4641,0;1,0,0;4.2321,.134,0;3.5,-2.5981,0;2,0,0;1.634,-1.366,0;3.366,-.366,0;3,-1.7321,0;2.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;4.8481,1.067,0;5.3481,.201,0;5.5311,.884,0;3.567,-3.7141,0;4.433,-3.2141,0;4.25,-3.8971,0;1,.5,0;1,-.5,0;3.9821,.567,0;4.4821,-.299,0;3.933,-2.3481,0;3.067,-2.8481,0;2.25,.433,0;

Duplicates CHEMBL5190843

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.sdf

Formula	C₆H₁₆NO₃P
MW	181.17
InChIKey	GLBKTDWFAKSVGS-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1679
PSA	57.37
MR	44.5912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.97616
PM7_Total_Energy_ev	-2202.72936
PM7_Electronic_Energy_ev	-11432.71937
PM7_Dipole_Debye	2.77972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	219.63
PM7_COSMO_Volue_cubic_ang	224.57
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	1.978731796116505
OPENEYE_Name	~{N}-diethoxyphosphorylethanamine
SMILES	CCNP(=O)(OCC)OCC
Canonical_SMILES	CCNP(=O)(OCC)OCC
InChI	1/C6H16NO3P/c1-4-7-11(8,9-5-2)10-6-3/h4-6H2,1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H16NO3P/c1-4-7-11(8,9-5-2)10-6-3/h4-6H2,1-3H3,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:27nCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;;s5;s6;s7d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;5.0981,.634,0;4,-3.4641,0;1,0,0;4.2321,.134,0;3.5,-2.5981,0;2,0,0;1.634,-1.366,0;3.366,-.366,0;3,-1.7321,0;2.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;4.8481,1.067,0;5.3481,.201,0;5.5311,.884,0;3.567,-3.7141,0;4.433,-3.2141,0;4.25,-3.8971,0;1,.5,0;1,-.5,0;3.9821,.567,0;4.4821,-.299,0;3.933,-2.3481,0;3.067,-2.8481,0;2.25,.433,0;
Duplicates	CHEMBL5190843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190843.sdf