CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04204 (4511)

Formula C₁₈H₂₀F₄O₆P₂

MW 470.3

InChIKey SRHSAABKYJDBDV-ZBUAWQLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.706

PSA 134.68

MR 102.192

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.15018

PM7_Total_Energy_ev -6472.95357

PM7_Electronic_Energy_ev -42251.11575

PM7_Dipole_Debye 1.9457

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 438.98

PM7_COSMO_Volue_cubic_ang 499.86

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 3.010604255668748

OPENEYE_Name [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES c1cc(ccc1CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O

Canonical_SMILES FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F

InChI 1/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)/f/h23-24,26-27H

InChI_3D 1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)

AuxInfo 1/1/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,25,26,27,28,19,21,22,20,23,24,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26,27,28)(29,30)/gE:(1,2)/F:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,25,26,27,28,21,22,19,23,24,20,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,26,27)(25,28)(29,30)/rA:50nCCCCCCCCCCCCCCCCCCOOOOOOFFFFPPHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;s11;s12;;;;;;;s17;s17;s18;s18;s17d19s21s22;s18d20s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;0,-8.0104,0;-1,4.0104,0;1,-9.0104,0;1,4.0104,0;0,5.0104,0;-1,-9.0104,0;0,-10.0104,0;-1,3.0104,0;1,3.0104,0;1,-8.0104,0;-1,-8.0104,0;0,4.0104,0;0,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-3,0;.5,-3,0;1.25,4.4434,0;-.433,5.2604,0;-1.25,-9.4434,0;.433,-10.2604,0;

Duplicates DB04204

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.sdf

Formula	C₁₈H₂₀F₄O₆P₂
MW	470.3
InChIKey	SRHSAABKYJDBDV-ZBUAWQLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.706
PSA	134.68
MR	102.192
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.15018
PM7_Total_Energy_ev	-6472.95357
PM7_Electronic_Energy_ev	-42251.11575
PM7_Dipole_Debye	1.9457
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	438.98
PM7_COSMO_Volue_cubic_ang	499.86
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	3.010604255668748
OPENEYE_Name	[[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1cc(ccc1CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Canonical_SMILES	FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F
InChI	1/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)/f/h23-24,26-27H
InChI_3D	1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
AuxInfo	1/1/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,25,26,27,28,19,21,22,20,23,24,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26,27,28)(29,30)/gE:(1,2)/F:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,25,26,27,28,21,22,19,23,24,20,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24,26,27)(25,28)(29,30)/rA:50nCCCCCCCCCCCCCCCCCCOOOOOOFFFFPPHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;s11;s12;;;;;;;s17;s17;s18;s18;s17d19s21s22;s18d20s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;0,-8.0104,0;-1,4.0104,0;1,-9.0104,0;1,4.0104,0;0,5.0104,0;-1,-9.0104,0;0,-10.0104,0;-1,3.0104,0;1,3.0104,0;1,-8.0104,0;-1,-8.0104,0;0,4.0104,0;0,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-3,0;.5,-3,0;1.25,4.4434,0;-.433,5.2604,0;-1.25,-9.4434,0;.433,-10.2604,0;
Duplicates	DB04204
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04204.sdf