CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183854 (98612)

Formula C₂₀H₃₄F₂O₅

MW 392.49

InChIKey VKXDPYJGORHMKW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.5121

PSA 97.99

MR 101.063

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.93234

PM7_Total_Energy_ev -5325.42559

PM7_Electronic_Energy_ev -44199.47226

PM7_Dipole_Debye 2.90837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev 1

PM7_COSMO_Area_square_ang 404.96

PM7_COSMO_Volue_cubic_ang 493.12

PM7_Electron_Affinity_ev -1

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 10.812

PM7_Global_Hardness_ev 5.406

PM7_Global_Softness_ev 0.1849796522382538

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.3515

PM7_Electrophilicity_ev 1.795489826119127

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(3~{R})-4,4-difluoro-3-hydroxy-octyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid

SMILES C(=CCCCC(=O)O)CC1C(C(CC1O)O)CCC(C(CCCC)(F)F)O

Canonical_SMILES CCCCC([C@@H](CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O)(F)F

InChI 1/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-18,23-25H,2-3,5,7-13H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-18,23-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:9,14,17,2,11,1,15,10,12,13,16,18,4,5,6,7,8,19,3,20,26,27,23,24,25,21,22/E:(21,22)(26,27)/F:9,14,17,2,11,1,15,10,12,13,16,18,4,5,6,7,8,19,3,20,26,27,23,24,25,22,21/E:(21,22)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s4s5;s4s6;;s1s5;s2;s3;s6;s9;s11s12;s13;s14;s17;s16;s18s19;d3;s3;s7;s8;s19;s20;s20;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;/rC:2.689,-.5759,0;2.9966,-1.5274,0;6.9079,-2.365,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.0945,-8.7029,0;1.7112,-.3665,0;3.9744,-1.7368,0;5.9301,-2.1556,0;-.82,-1.7406,0;-.1981,-7.7083,0;4.9523,-1.9462,0;-.7164,-2.7352,0;-.3018,-6.7136,0;-.4054,-5.719,0;-.6127,-3.7298,0;-.5091,-4.7244,0;7.2155,-3.3165,0;7.5782,-1.6229,0;1.1882,2.4666,0;-2.9071,.2411,0;.3819,-3.6262,0;-1.5037,-4.8281,0;.4855,-4.6208,0;3.0242,-.2048,0;2.6615,-1.8984,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;1.6065,-.8554,0;1.8159,.1225,0;4.0791,-1.2479,0;3.8697,-2.2257,0;5.8254,-2.6445,0;6.0348,-1.6667,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.6954,-7.7601,0;.2992,-7.6564,0;5.057,-1.4573,0;4.8476,-2.4351,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.9027,-5.7709,0;.0919,-5.6672,0;-1.11,-3.7816,0;8.0671,-1.7276,0;1.6882,2.4661,0;-3.3114,.5353,0;.5857,-3.1696,0;

Duplicates ChEBI183854

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.sdf

Formula	C₂₀H₃₄F₂O₅
MW	392.49
InChIKey	VKXDPYJGORHMKW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.5121
PSA	97.99
MR	101.063
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.93234
PM7_Total_Energy_ev	-5325.42559
PM7_Electronic_Energy_ev	-44199.47226
PM7_Dipole_Debye	2.90837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	1
PM7_COSMO_Area_square_ang	404.96
PM7_COSMO_Volue_cubic_ang	493.12
PM7_Electron_Affinity_ev	-1
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	10.812
PM7_Global_Hardness_ev	5.406
PM7_Global_Softness_ev	0.1849796522382538
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.3515
PM7_Electrophilicity_ev	1.795489826119127
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(3~{R})-4,4-difluoro-3-hydroxy-octyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid
SMILES	C(=CCCCC(=O)O)CC1C(C(CC1O)O)CCC(C(CCCC)(F)F)O
Canonical_SMILES	CCCCC([C@@H](CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O)(F)F
InChI	1/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-18,23-25H,2-3,5,7-13H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-18,23-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:9,14,17,2,11,1,15,10,12,13,16,18,4,5,6,7,8,19,3,20,26,27,23,24,25,21,22/E:(21,22)(26,27)/F:9,14,17,2,11,1,15,10,12,13,16,18,4,5,6,7,8,19,3,20,26,27,23,24,25,22,21/E:(21,22)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s4s5;s4s6;;s1s5;s2;s3;s6;s9;s11s12;s13;s14;s17;s16;s18s19;d3;s3;s7;s8;s19;s20;s20;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;/rC:2.689,-.5759,0;2.9966,-1.5274,0;6.9079,-2.365,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.0945,-8.7029,0;1.7112,-.3665,0;3.9744,-1.7368,0;5.9301,-2.1556,0;-.82,-1.7406,0;-.1981,-7.7083,0;4.9523,-1.9462,0;-.7164,-2.7352,0;-.3018,-6.7136,0;-.4054,-5.719,0;-.6127,-3.7298,0;-.5091,-4.7244,0;7.2155,-3.3165,0;7.5782,-1.6229,0;1.1882,2.4666,0;-2.9071,.2411,0;.3819,-3.6262,0;-1.5037,-4.8281,0;.4855,-4.6208,0;3.0242,-.2048,0;2.6615,-1.8984,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;1.6065,-.8554,0;1.8159,.1225,0;4.0791,-1.2479,0;3.8697,-2.2257,0;5.8254,-2.6445,0;6.0348,-1.6667,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.6954,-7.7601,0;.2992,-7.6564,0;5.057,-1.4573,0;4.8476,-2.4351,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.9027,-5.7709,0;.0919,-5.6672,0;-1.11,-3.7816,0;8.0671,-1.7276,0;1.6882,2.4661,0;-3.3114,.5353,0;.5857,-3.1696,0;
Duplicates	ChEBI183854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183854.sdf