CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186988 (101449)

Formula C₂₂H₃₀F₂O₅

MW 412.48

InChIKey PVHIRYQSPDZLLG-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.513

PSA 86.99

MR 106.174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.19922

PM7_Total_Energy_ev -5514.53933

PM7_Electronic_Energy_ev -46342.7244

PM7_Dipole_Debye 4.67353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 411.95

PM7_COSMO_Volue_cubic_ang 517.29

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 9.883

PM7_Global_Hardness_ev 4.9415

PM7_Global_Softness_ev 0.20236770211474248

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.235375

PM7_Electrophilicity_ev 2.2109632955580287

OPENEYE_Name (5~{E})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-3,3-difluoro-5-hydroxy-4-[(~{E},3~{S},4~{R})-3-hydroxy-4-methyl-non-1-en-6-ynyl]-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[b]furan-2-ylidene]pentanoic acid

SMILES C(#CCC(C)C(C=CC1C2C(CC1O)OC(=CCCCC(=O)O)C2(F)F)O)CC

Canonical_SMILES CCC#CC[C@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C(F)(F)/C(=CCCCC(=O)O)/O2)O)C

InChI 1/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/b12-11+,19-9+/t14-,15+,16-,17-,18+,21-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,18,20,17,4,19,5,6,8,22,9,21,12,11,3,7,10,13,28,29,27,26,23,25,24/E:(23,24)(27,28)/F:14,15,16,1,2,18,20,17,4,19,5,6,8,22,9,21,12,11,3,7,10,13,28,29,27,26,25,23,24/E:(23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;;s5;s9;s8s10;s8s9;s3s10;;;s1s14;s2;s4;s7;s18s19;s6;s15s17s21;d7;s3s11;s7;s12;s21;s13;s13;s4;s5;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;/rC:2.4082,-7.1104,0;2.0056,-6.1951,0;3.0782,-.0149,0;4.0782,-.0199,0;.9868,-1.7272,0;.3953,-2.5335,0;6.0954,3.4342,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;2.4863,-.821,0;3.2134,-8.9412,0;.2851,-4.7669,0;2.8108,-8.0258,0;1.6031,-5.2797,0;4.5825,.8436,0;5.5911,2.5707,0;5.0868,1.7072,0;.7979,-3.4489,0;1.2005,-4.3643,0;7.0954,3.4292,0;2.4944,.797,0;5.5997,4.3027,0;-1.3058,-1.1651,0;1.7133,-3.0463,0;3.3498,-1.3254,0;2.0749,-1.7325,0;4.326,-.4541,0;1.4838,-1.7817,0;-.1017,-2.479,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.5343,-1.0071,0;1.5438,.993,0;-.37,.3362,0;3.6711,-8.7399,0;2.7557,-9.1425,0;3.4147,-9.3989,0;.4864,-5.2246,0;.0838,-4.3092,0;-.1726,-4.9682,0;3.2685,-7.8245,0;2.3531,-8.2271,0;2.0608,-5.0784,0;1.1454,-5.481,0;4.1507,1.0958,0;5.0143,.5915,0;6.0229,2.3185,0;5.1593,2.8228,0;4.655,1.9593,0;5.5186,1.455,0;.3402,-3.6502,0;1.6582,-4.163,0;5.8519,4.7345,0;-1.7806,-1.0084,0;2.1165,-3.3421,0;

Duplicates ChEBI186988

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.sdf

Formula	C₂₂H₃₀F₂O₅
MW	412.48
InChIKey	PVHIRYQSPDZLLG-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.513
PSA	86.99
MR	106.174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.19922
PM7_Total_Energy_ev	-5514.53933
PM7_Electronic_Energy_ev	-46342.7244
PM7_Dipole_Debye	4.67353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	411.95
PM7_COSMO_Volue_cubic_ang	517.29
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	9.883
PM7_Global_Hardness_ev	4.9415
PM7_Global_Softness_ev	0.20236770211474248
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.235375
PM7_Electrophilicity_ev	2.2109632955580287
OPENEYE_Name	(5~{E})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-3,3-difluoro-5-hydroxy-4-[(~{E},3~{S},4~{R})-3-hydroxy-4-methyl-non-1-en-6-ynyl]-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[b]furan-2-ylidene]pentanoic acid
SMILES	C(#CCC(C)C(C=CC1C2C(CC1O)OC(=CCCCC(=O)O)C2(F)F)O)CC
Canonical_SMILES	CCC#CC[C@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C(F)(F)/C(=CCCCC(=O)O)/O2)O)C
InChI	1/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H30F2O5/c1-3-4-5-8-14(2)16(25)12-11-15-17(26)13-18-21(15)22(23,24)19(29-18)9-6-7-10-20(27)28/h9,11-12,14-18,21,25-26H,3,6-8,10,13H2,1-2H3,(H,27,28)/b12-11+,19-9+/t14-,15+,16-,17-,18+,21-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,18,20,17,4,19,5,6,8,22,9,21,12,11,3,7,10,13,28,29,27,26,23,25,24/E:(23,24)(27,28)/F:14,15,16,1,2,18,20,17,4,19,5,6,8,22,9,21,12,11,3,7,10,13,28,29,27,26,25,23,24/E:(23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;;s5;s9;s8s10;s8s9;s3s10;;;s1s14;s2;s4;s7;s18s19;s6;s15s17s21;d7;s3s11;s7;s12;s21;s13;s13;s4;s5;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;/rC:2.4082,-7.1104,0;2.0056,-6.1951,0;3.0782,-.0149,0;4.0782,-.0199,0;.9868,-1.7272,0;.3953,-2.5335,0;6.0954,3.4342,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;2.4863,-.821,0;3.2134,-8.9412,0;.2851,-4.7669,0;2.8108,-8.0258,0;1.6031,-5.2797,0;4.5825,.8436,0;5.5911,2.5707,0;5.0868,1.7072,0;.7979,-3.4489,0;1.2005,-4.3643,0;7.0954,3.4292,0;2.4944,.797,0;5.5997,4.3027,0;-1.3058,-1.1651,0;1.7133,-3.0463,0;3.3498,-1.3254,0;2.0749,-1.7325,0;4.326,-.4541,0;1.4838,-1.7817,0;-.1017,-2.479,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.5343,-1.0071,0;1.5438,.993,0;-.37,.3362,0;3.6711,-8.7399,0;2.7557,-9.1425,0;3.4147,-9.3989,0;.4864,-5.2246,0;.0838,-4.3092,0;-.1726,-4.9682,0;3.2685,-7.8245,0;2.3531,-8.2271,0;2.0608,-5.0784,0;1.1454,-5.481,0;4.1507,1.0958,0;5.0143,.5915,0;6.0229,2.3185,0;5.1593,2.8228,0;4.655,1.9593,0;5.5186,1.455,0;.3402,-3.6502,0;1.6582,-4.163,0;5.8519,4.7345,0;-1.7806,-1.0084,0;2.1165,-3.3421,0;
Duplicates	ChEBI186988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186988.sdf