CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102606_m2 (2751)

Formula C₁₆H₂₃F₂O₄P

MW 348.33

InChIKey ZRWXDVIDMWWUBB-XOBTVLEENA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 4.7452

PSA 84.41

MR 88.9311

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.22165

PM7_Total_Energy_ev -4566.18086

PM7_Electronic_Energy_ev -30090.29339

PM7_Dipole_Debye 34.62501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.146

PM7_LUMO_Energy_ev 4.208

PM7_COSMO_Area_square_ang 371.44

PM7_COSMO_Volue_cubic_ang 429.6

PM7_Electron_Affinity_ev -4.208

PM7_Ionization_Energy_ev 0.146

PM7_Energy_Gap_ev 4.354

PM7_Global_Hardness_ev 2.177

PM7_Global_Softness_ev 0.4593477262287552

PM7_Chemical_Potential_ev 2.031

PM7_Electronigativity_ev -2.031

PM7_Back_Donation_Energy_ev -0.54425

PM7_Electrophilicity_ev 0.947395728066146

OPENEYE_Name (3~{E},7~{E})-1,1-difluoro-4,8,12-trimethyl-1-phosphonato-trideca-3,7,11-trien-2-one

SMILES C(=C(C)CCC=C(C)CCC=C(C)C)C(=O)C(F)(F)P(=O)([O-])[O-]

Canonical_SMILES C/C(=CCC/C(=C/C(=O)C(P(=O)(O)O)(F)F)/C)/CCC=C(C)C

InChI 1/C16H25F2O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(19)16(17,18)23(20,21)22/h7,9,11H,5-6,8,10H2,1-4H3,(H2,20,21,22)/p-2/fC16H23F2O4P/q-2

InChI_3D 1S/C16H25F2O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(19)16(17,18)23(20,21)22/h7,9,11H,5-6,8,10H2,1-4H3,(H2,20,21,22)/b13-9+,14-11+

AuxInfo 1/1/N:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,16,21,22,19,17,18,20,23/E:(1,2)(17,18)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCO-O-OOFFPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;s7;;;d7;;s16;s16;s16s17s18d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;0,1.7321,0;-.366,3.0981,0;1.366,2.0981,0;-1.5,.866,0;1,3.4641,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;

Duplicates CHEMBL102606_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.sdf

Formula	C₁₆H₂₃F₂O₄P
MW	348.33
InChIKey	ZRWXDVIDMWWUBB-XOBTVLEENA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	4.7452
PSA	84.41
MR	88.9311
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.22165
PM7_Total_Energy_ev	-4566.18086
PM7_Electronic_Energy_ev	-30090.29339
PM7_Dipole_Debye	34.62501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.146
PM7_LUMO_Energy_ev	4.208
PM7_COSMO_Area_square_ang	371.44
PM7_COSMO_Volue_cubic_ang	429.6
PM7_Electron_Affinity_ev	-4.208
PM7_Ionization_Energy_ev	0.146
PM7_Energy_Gap_ev	4.354
PM7_Global_Hardness_ev	2.177
PM7_Global_Softness_ev	0.4593477262287552
PM7_Chemical_Potential_ev	2.031
PM7_Electronigativity_ev	-2.031
PM7_Back_Donation_Energy_ev	-0.54425
PM7_Electrophilicity_ev	0.947395728066146
OPENEYE_Name	(3~{E},7~{E})-1,1-difluoro-4,8,12-trimethyl-1-phosphonato-trideca-3,7,11-trien-2-one
SMILES	C(=C(C)CCC=C(C)CCC=C(C)C)C(=O)C(F)(F)P(=O)([O-])[O-]
Canonical_SMILES	C/C(=CCC/C(=C/C(=O)C(P(=O)(O)O)(F)F)/C)/CCC=C(C)C
InChI	1/C16H25F2O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(19)16(17,18)23(20,21)22/h7,9,11H,5-6,8,10H2,1-4H3,(H2,20,21,22)/p-2/fC16H23F2O4P/q-2
InChI_3D	1S/C16H25F2O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(19)16(17,18)23(20,21)22/h7,9,11H,5-6,8,10H2,1-4H3,(H2,20,21,22)/b13-9+,14-11+
AuxInfo	1/1/N:9,10,11,8,12,13,2,15,3,14,1,5,6,4,7,16,21,22,19,17,18,20,23/E:(1,2)(17,18)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCO-O-OOFFPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;s7;;;d7;;s16;s16;s16s17s18d20;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;0,1.7321,0;-.366,3.0981,0;1.366,2.0981,0;-1.5,.866,0;1,3.4641,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;
Duplicates	CHEMBL102606_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102606_m2.sdf