CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02808 (3077)

Formula C₁₅H₂₅F₃O₇P₂

MW 436.31

InChIKey PXLMLAFPAPGGKK-OTJKMEOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 5.1743

PSA 132.91

MR 95.9704

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -580.73095

PM7_Total_Energy_ev -6001.07763

PM7_Electronic_Energy_ev -44844.32458

PM7_Dipole_Debye 1.7547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 371.89

PM7_COSMO_Volue_cubic_ang 490.87

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 3.9004998264611968

OPENEYE_Name [(2~{Z},6~{E})-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C(F)(F)F)C

Canonical_SMILES C/C(=CCC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C(F)(F)F)/CCC=C(C)C

InChI 1/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/f/h19-20,22H

InChI_3D 1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-

AuxInfo 1/1/N:7,8,9,10,11,1,13,2,14,3,12,4,5,6,15,23,24,25,16,18,19,17,20,21,22,26,27/E:(1,2)(16,17,18)(19,20,21)(22,23)/F:7,8,9,10,11,1,13,2,14,3,12,4,5,6,15,23,24,25,18,19,16,20,17,21,22,26,27/E:(1,2)(16,17,18)(19,20)/rA:52cCCCCCCCCCCCCCCCOOOOOOOFFFPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s1;s2;s3;s5s10;s6s11;s6;;;;;;s12;;s15;s15;s15;d16s18s19s22;d17s20s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;2.5,2.5981,0;3.5981,8.4282,0;.134,6.4282,0;3.2321,7.0622,0;2.2321,8.7942,0;.5,7.7942,0;1.5,6.0622,0;1.866,7.4282,0;1.634,2.0981,0;3.366,3.0981,0;3,1.7321,0;2.7321,7.9282,0;1,6.9282,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,3.9641,0;1,2.9641,0;3.7321,7.0622,0;1.7321,8.7942,0;0,7.7942,0;

Duplicates DB02808

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.sdf

Formula	C₁₅H₂₅F₃O₇P₂
MW	436.31
InChIKey	PXLMLAFPAPGGKK-OTJKMEOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	5.1743
PSA	132.91
MR	95.9704
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-580.73095
PM7_Total_Energy_ev	-6001.07763
PM7_Electronic_Energy_ev	-44844.32458
PM7_Dipole_Debye	1.7547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	371.89
PM7_COSMO_Volue_cubic_ang	490.87
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	3.9004998264611968
OPENEYE_Name	[(2~{Z},6~{E})-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C(F)(F)F)C
Canonical_SMILES	C/C(=CCC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C(F)(F)F)/CCC=C(C)C
InChI	1/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/f/h19-20,22H
InChI_3D	1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-
AuxInfo	1/1/N:7,8,9,10,11,1,13,2,14,3,12,4,5,6,15,23,24,25,16,18,19,17,20,21,22,26,27/E:(1,2)(16,17,18)(19,20,21)(22,23)/F:7,8,9,10,11,1,13,2,14,3,12,4,5,6,15,23,24,25,18,19,16,20,17,21,22,26,27/E:(1,2)(16,17,18)(19,20)/rA:52cCCCCCCCCCCCCCCCOOOOOOOFFFPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s1;s2;s3;s5s10;s6s11;s6;;;;;;s12;;s15;s15;s15;d16s18s19s22;d17s20s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;2.5,2.5981,0;3.5981,8.4282,0;.134,6.4282,0;3.2321,7.0622,0;2.2321,8.7942,0;.5,7.7942,0;1.5,6.0622,0;1.866,7.4282,0;1.634,2.0981,0;3.366,3.0981,0;3,1.7321,0;2.7321,7.9282,0;1,6.9282,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,3.9641,0;1,2.9641,0;3.7321,7.0622,0;1.7321,8.7942,0;0,7.7942,0;
Duplicates	DB02808
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02808.sdf