CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08819 (8454)

Formula C₂₅H₃₄F₂O₅

MW 452.54

InChIKey WSNODXPBBALQOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.683

PSA 75.99

MR 120.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.79852

PM7_Total_Energy_ev -5937.8385

PM7_Electronic_Energy_ev -52365.17546

PM7_Dipole_Debye 5.32497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 452.58

PM7_COSMO_Volue_cubic_ang 587.27

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.1867033398821216

OPENEYE_Name isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-difluoro-4-phenoxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate

SMILES c1ccc(cc1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)(F)F

Canonical_SMILES CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(COc1ccccc1)(F)F)O)C

InChI 1/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3

InChI_3D 1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1

AuxInfo 1/0/N:17,18,10,20,1,2,3,9,22,4,5,19,21,7,8,12,23,24,6,14,13,16,15,11,25,31,32,28,27,26,29,30/E:(1,2)(6,7)(10,11)(26,27)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s9s14;s10;s11;s20s21;;s17s18;s8s23;d11;s15;s16;s6s23;s11s24;s25;s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.987,3.6281,0;-5.9379,3.3185,0;-6.767,-.5946,0;-3.4661,7.6322,0;-3.4641,6.0104,0;-4.417,6.3184,0;-2.8747,6.8203,0;-4.4158,7.3184,0;-7.209,-2.0343,0;-5.2524,-2.4488,0;-4.7797,4.6064,0;-6.1451,2.3402,0;-6.5597,.3837,0;-6.3524,1.3619,0;-.866,3.5104,0;-6.2307,-2.2416,0;-1.7321,4.0104,0;-7.7179,-.9043,0;-1.5748,7.9919,0;-6.1561,7.1339,0;0,3.0104,0;-6.0234,-1.2633,0;-1.2321,4.8764,0;-2.2321,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.6152,3.2938,0;-6.3096,3.6528,0;-3.6711,8.0882,0;-3.0337,7.8833,0;-3.6671,5.5535,0;-4.9142,6.3708,0;-2.5032,6.4857,0;-4.5212,7.8072,0;-7.3126,-2.5234,0;-7.1053,-1.5451,0;-7.6981,-1.9306,0;-5.1488,-1.9597,0;-5.3561,-2.938,0;-4.7633,-2.5525,0;-5.2689,4.71,0;-4.2906,4.5028,0;-5.656,2.2366,0;-6.6343,2.4439,0;-7.0488,.4873,0;-6.0706,.28,0;-5.8633,1.2583,0;-6.8416,1.4656,0;-.616,3.9434,0;-1.116,3.0774,0;-6.3343,-2.7307,0;-1.0992,7.8377,0;-6.4503,7.5382,0;

Duplicates DB08819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.sdf

Formula	C₂₅H₃₄F₂O₅
MW	452.54
InChIKey	WSNODXPBBALQOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.683
PSA	75.99
MR	120.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.79852
PM7_Total_Energy_ev	-5937.8385
PM7_Electronic_Energy_ev	-52365.17546
PM7_Dipole_Debye	5.32497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	452.58
PM7_COSMO_Volue_cubic_ang	587.27
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.1867033398821216
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-difluoro-4-phenoxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate
SMILES	c1ccc(cc1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)(F)F
Canonical_SMILES	CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(COc1ccccc1)(F)F)O)C
InChI	1/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3
InChI_3D	1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
AuxInfo	1/0/N:17,18,10,20,1,2,3,9,22,4,5,19,21,7,8,12,23,24,6,14,13,16,15,11,25,31,32,28,27,26,29,30/E:(1,2)(6,7)(10,11)(26,27)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s9s14;s10;s11;s20s21;;s17s18;s8s23;d11;s15;s16;s6s23;s11s24;s25;s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.987,3.6281,0;-5.9379,3.3185,0;-6.767,-.5946,0;-3.4661,7.6322,0;-3.4641,6.0104,0;-4.417,6.3184,0;-2.8747,6.8203,0;-4.4158,7.3184,0;-7.209,-2.0343,0;-5.2524,-2.4488,0;-4.7797,4.6064,0;-6.1451,2.3402,0;-6.5597,.3837,0;-6.3524,1.3619,0;-.866,3.5104,0;-6.2307,-2.2416,0;-1.7321,4.0104,0;-7.7179,-.9043,0;-1.5748,7.9919,0;-6.1561,7.1339,0;0,3.0104,0;-6.0234,-1.2633,0;-1.2321,4.8764,0;-2.2321,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.6152,3.2938,0;-6.3096,3.6528,0;-3.6711,8.0882,0;-3.0337,7.8833,0;-3.6671,5.5535,0;-4.9142,6.3708,0;-2.5032,6.4857,0;-4.5212,7.8072,0;-7.3126,-2.5234,0;-7.1053,-1.5451,0;-7.6981,-1.9306,0;-5.1488,-1.9597,0;-5.3561,-2.938,0;-4.7633,-2.5525,0;-5.2689,4.71,0;-4.2906,4.5028,0;-5.656,2.2366,0;-6.6343,2.4439,0;-7.0488,.4873,0;-6.0706,.28,0;-5.8633,1.2583,0;-6.8416,1.4656,0;-.616,3.9434,0;-1.116,3.0774,0;-6.3343,-2.7307,0;-1.0992,7.8377,0;-6.4503,7.5382,0;
Duplicates	DB08819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08819.sdf