CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111863_m2_s0 (12955)

Formula C₁₂H₂₅NO₃P

MW 262.31

InChIKey MHMMHZVCRNAYMX-HWLBJSAJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5831

PSA 90.2

MR 72.5307

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.16229

PM7_Total_Energy_ev -3063.98948

PM7_Electronic_Energy_ev -18553.91459

PM7_Dipole_Debye 20.8621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.832

PM7_LUMO_Energy_ev 5.316

PM7_COSMO_Area_square_ang 329.54

PM7_COSMO_Volue_cubic_ang 342.91

PM7_Electron_Affinity_ev -5.316

PM7_Ionization_Energy_ev 4.832

PM7_Energy_Gap_ev 10.148

PM7_Global_Hardness_ev 5.074

PM7_Global_Softness_ev 0.1970831690973591

PM7_Chemical_Potential_ev 0.242

PM7_Electronigativity_ev -0.242

PM7_Back_Donation_Energy_ev -1.2685

PM7_Electrophilicity_ev 0.005770989357508869

OPENEYE_Name (2-amino-2-oxo-ethyl)-decyl-phosphinate

SMILES C(=O)(CP(=O)(CCCCCCCCCC)[O-])N

Canonical_SMILES CCCCCCCCCC[P@@](=O)(CC(=O)N)O

InChI 1/C12H26NO3P/c1-2-3-4-5-6-7-8-9-10-17(15,16)11-12(13)14/h2-11H2,1H3,(H2,13,14)(H,15,16)/p-1/fC12H25NO3P/h13H2/q-1

InChI_3D 1S/C12H26NO3P/c1-2-3-4-5-6-7-8-9-10-17(15,16)11-12(13)14/h2-11H2,1H3,(H2,13,14)(H,15,16)

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,3,1,13,15,14,16,17/E:(15,16)/F:m/E:m/rA:42cCCCCCCCCCCCCNO-OOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;;d1;;s3s12s14d16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-.134,-2.2321,0;1,0,0;-1.866,-1.2321,0;-1,-1.7321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;

Duplicates CHEMBL111863_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.sdf

Formula	C₁₂H₂₅NO₃P
MW	262.31
InChIKey	MHMMHZVCRNAYMX-HWLBJSAJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5831
PSA	90.2
MR	72.5307
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.16229
PM7_Total_Energy_ev	-3063.98948
PM7_Electronic_Energy_ev	-18553.91459
PM7_Dipole_Debye	20.8621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.832
PM7_LUMO_Energy_ev	5.316
PM7_COSMO_Area_square_ang	329.54
PM7_COSMO_Volue_cubic_ang	342.91
PM7_Electron_Affinity_ev	-5.316
PM7_Ionization_Energy_ev	4.832
PM7_Energy_Gap_ev	10.148
PM7_Global_Hardness_ev	5.074
PM7_Global_Softness_ev	0.1970831690973591
PM7_Chemical_Potential_ev	0.242
PM7_Electronigativity_ev	-0.242
PM7_Back_Donation_Energy_ev	-1.2685
PM7_Electrophilicity_ev	0.005770989357508869
OPENEYE_Name	(2-amino-2-oxo-ethyl)-decyl-phosphinate
SMILES	C(=O)(CP(=O)(CCCCCCCCCC)[O-])N
Canonical_SMILES	CCCCCCCCCC[P@@](=O)(CC(=O)N)O
InChI	1/C12H26NO3P/c1-2-3-4-5-6-7-8-9-10-17(15,16)11-12(13)14/h2-11H2,1H3,(H2,13,14)(H,15,16)/p-1/fC12H25NO3P/h13H2/q-1
InChI_3D	1S/C12H26NO3P/c1-2-3-4-5-6-7-8-9-10-17(15,16)11-12(13)14/h2-11H2,1H3,(H2,13,14)(H,15,16)
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,3,1,13,15,14,16,17/E:(15,16)/F:m/E:m/rA:42cCCCCCCCCCCCCNO-OOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;;d1;;s3s12s14d16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-.134,-2.2321,0;1,0,0;-1.866,-1.2321,0;-1,-1.7321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;
Duplicates	CHEMBL111863_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111863_m2_s0.sdf