CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01046 (1223)

Formula C₂₀H₃₂F₂O₅

MW 390.47

InChIKey WGFOBBZOWHGYQH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.3099

PSA 83.83

MR 98.4226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.3275

PM7_Total_Energy_ev -5298.80106

PM7_Electronic_Energy_ev -40148.03438

PM7_Dipole_Debye 5.1143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.214

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 479.44

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 10.214

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 2.202492882479231

OPENEYE_Name 7-[(2~{R},4~{a}~{R},5~{R},7~{a}~{R})-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4~{a},5,7,7~{a}-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid

SMILES C1(=O)CC2C(C1CCCCCCC(=O)O)CCC(O2)(C(CCCC)(F)F)O

Canonical_SMILES CCCCC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)(F)F

InChI 1/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1

AuxInfo 1/1/N:10,13,16,18,17,15,14,12,11,4,19,5,3,6,7,1,8,2,20,9,26,27,21,22,24,25,23/E:(21,22)(24,25)/F:10,13,16,18,17,15,14,12,11,4,19,5,3,6,7,1,8,2,20,9,26,27,21,24,22,25,23/E:(21,22)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s4s6;s3s7;s5;;s2;s6;s10;s11;s12;s13;s14;s15s17;s16;s9s19;d1;d2;s8s9;s2;s9;s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:3.2858,-.5036,0;9.4054,4.1861,0;2.6938,-1.3184,0;.868,.5079,0;;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.9565,-6.4127,0;8.5394,3.6861,0;4.2093,1.186,0;-1.6162,-5.4724,0;7.6734,3.1861,0;5.0753,1.686,0;-1.276,-4.532,0;6.8074,2.6861,0;5.9414,2.1861,0;-.9357,-3.5917,0;-.5955,-2.6514,0;4.2858,-.5035,0;10.2715,3.6861,0;.868,-1.5037,0;9.4054,5.1861,0;-1.7237,-.7035,0;-1.5358,-2.3111,0;.3449,-2.9916,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;1.3023,-.2487,0;1.7873,-1.5045,0;-2.4267,-6.2426,0;-2.1266,-6.8829,0;-1.4863,-6.5828,0;8.7894,3.2531,0;8.2894,4.1191,0;3.9593,1.619,0;4.4593,.753,0;-1.1461,-5.6425,0;-2.0864,-5.3022,0;7.9234,2.7531,0;7.4234,3.6191,0;4.8253,2.1191,0;5.3254,1.253,0;-.8058,-4.7022,0;-1.7462,-4.3619,0;7.0574,2.2531,0;6.5574,3.1191,0;5.6914,2.6191,0;6.1914,1.7531,0;-.4656,-3.7618,0;-1.4059,-3.4216,0;9.8384,5.4361,0;-1.8951,-.2338,0;

Duplicates DB01046

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.sdf

Formula	C₂₀H₃₂F₂O₅
MW	390.47
InChIKey	WGFOBBZOWHGYQH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.3099
PSA	83.83
MR	98.4226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.3275
PM7_Total_Energy_ev	-5298.80106
PM7_Electronic_Energy_ev	-40148.03438
PM7_Dipole_Debye	5.1143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.214
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	479.44
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	10.214
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	2.202492882479231
OPENEYE_Name	7-[(2~{R},4~{a}~{R},5~{R},7~{a}~{R})-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4~{a},5,7,7~{a}-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILES	C1(=O)CC2C(C1CCCCCCC(=O)O)CCC(O2)(C(CCCC)(F)F)O
Canonical_SMILES	CCCCC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)(F)F
InChI	1/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
AuxInfo	1/1/N:10,13,16,18,17,15,14,12,11,4,19,5,3,6,7,1,8,2,20,9,26,27,21,22,24,25,23/E:(21,22)(24,25)/F:10,13,16,18,17,15,14,12,11,4,19,5,3,6,7,1,8,2,20,9,26,27,21,24,22,25,23/E:(21,22)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s4s6;s3s7;s5;;s2;s6;s10;s11;s12;s13;s14;s15s17;s16;s9s19;d1;d2;s8s9;s2;s9;s20;s20;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:3.2858,-.5036,0;9.4054,4.1861,0;2.6938,-1.3184,0;.868,.5079,0;;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.9565,-6.4127,0;8.5394,3.6861,0;4.2093,1.186,0;-1.6162,-5.4724,0;7.6734,3.1861,0;5.0753,1.686,0;-1.276,-4.532,0;6.8074,2.6861,0;5.9414,2.1861,0;-.9357,-3.5917,0;-.5955,-2.6514,0;4.2858,-.5035,0;10.2715,3.6861,0;.868,-1.5037,0;9.4054,5.1861,0;-1.7237,-.7035,0;-1.5358,-2.3111,0;.3449,-2.9916,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;1.3023,-.2487,0;1.7873,-1.5045,0;-2.4267,-6.2426,0;-2.1266,-6.8829,0;-1.4863,-6.5828,0;8.7894,3.2531,0;8.2894,4.1191,0;3.9593,1.619,0;4.4593,.753,0;-1.1461,-5.6425,0;-2.0864,-5.3022,0;7.9234,2.7531,0;7.4234,3.6191,0;4.8253,2.1191,0;5.3254,1.253,0;-.8058,-4.7022,0;-1.7462,-4.3619,0;7.0574,2.2531,0;6.5574,3.1191,0;5.6914,2.6191,0;6.1914,1.7531,0;-.4656,-3.7618,0;-1.4059,-3.4216,0;9.8384,5.4361,0;-1.8951,-.2338,0;
Duplicates	DB01046
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01046.sdf