CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05514 (5480)

Formula C₂₁H₃₄F₂O₅

MW 404.5

InChIKey SDDSJMXGJNWMJY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 5

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 4.14

logP 4.5559

PSA 83.83

MR 103.23

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.753

PM7_Total_Energy_ev -5448.66088

PM7_Electronic_Energy_ev -43071.04739

PM7_Dipole_Debye 2.81215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.222

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 434.6

PM7_COSMO_Volue_cubic_ang 500.66

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 10.222

PM7_Energy_Gap_ev 10.71

PM7_Global_Hardness_ev 5.355

PM7_Global_Softness_ev 0.18674136321195145

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.33875

PM7_Electrophilicity_ev 2.2117356676003737

OPENEYE_Name 7-[(2~{R},4~{a}~{R},5~{R},7~{a}~{R})-2-[(3~{S})-1,1-difluoro-3-methyl-pentyl]-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(CC(C)CC)(F)F)O

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

InChI 1/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1

AuxInfo 1/1/N:10,11,14,18,17,16,15,13,12,4,5,3,19,20,6,7,1,8,2,21,9,27,28,22,23,25,26,24/E:(22,23)(25,26)/F:10,11,14,18,17,16,15,13,12,4,5,3,19,20,6,7,1,8,2,21,9,27,28,22,25,23,26,24/E:(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s4s6;s3s7;s5;;;s2;s6;s10;s12;s13;s15;s16s17;;s11s14s19;s9s19;d1;d2;s8s9;s2;s9;s21;s21;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;/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;-1.7013,-5.7075,0;-1.9611,-3.4865,0;8.5394,3.6861,0;4.2093,1.186,0;-1.3611,-4.7671,0;7.6734,3.1861,0;5.0753,1.686,0;6.8074,2.6861,0;5.9414,2.1861,0;-.6805,-2.8865,0;-1.0208,-3.8268,0;-.3403,-1.9461,0;4.2858,-.5035,0;10.2715,3.6861,0;.868,-1.5037,0;9.4054,5.1861,0;-1.7237,-.7035,0;-1.2806,-1.6059,0;.6001,-2.2864,0;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;-1.2311,-5.8776,0;-1.8714,-6.1776,0;-2.1715,-5.5373,0;-1.791,-3.0164,0;-2.1312,-3.9567,0;-2.4313,-3.3164,0;8.7894,3.2531,0;8.2894,4.1191,0;3.9593,1.619,0;4.4593,.753,0;-.8909,-4.9373,0;-1.8312,-4.597,0;7.9234,2.7531,0;7.4234,3.6191,0;4.8253,2.1191,0;5.3254,1.253,0;7.0574,2.2531,0;6.5574,3.1191,0;5.6914,2.6191,0;6.1914,1.7531,0;-.2104,-3.0566,0;-1.1507,-2.7163,0;-.5506,-3.9969,0;9.8384,5.4361,0;-1.8951,-.2338,0;

Duplicates DB05514

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.sdf

Formula	C₂₁H₃₄F₂O₅
MW	404.5
InChIKey	SDDSJMXGJNWMJY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	5
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	4.14
logP	4.5559
PSA	83.83
MR	103.23
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.753
PM7_Total_Energy_ev	-5448.66088
PM7_Electronic_Energy_ev	-43071.04739
PM7_Dipole_Debye	2.81215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.222
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	434.6
PM7_COSMO_Volue_cubic_ang	500.66
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	10.222
PM7_Energy_Gap_ev	10.71
PM7_Global_Hardness_ev	5.355
PM7_Global_Softness_ev	0.18674136321195145
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.33875
PM7_Electrophilicity_ev	2.2117356676003737
OPENEYE_Name	7-[(2~{R},4~{a}~{R},5~{R},7~{a}~{R})-2-[(3~{S})-1,1-difluoro-3-methyl-pentyl]-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(CC(C)CC)(F)F)O
Canonical_SMILES	CC[C@@H](CC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)(F)F)C
InChI	1/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1
AuxInfo	1/1/N:10,11,14,18,17,16,15,13,12,4,5,3,19,20,6,7,1,8,2,21,9,27,28,22,23,25,26,24/E:(22,23)(25,26)/F:10,11,14,18,17,16,15,13,12,4,5,3,19,20,6,7,1,8,2,21,9,27,28,22,25,23,26,24/E:(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s4s6;s3s7;s5;;;s2;s6;s10;s12;s13;s15;s16s17;;s11s14s19;s9s19;d1;d2;s8s9;s2;s9;s21;s21;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;/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;-1.7013,-5.7075,0;-1.9611,-3.4865,0;8.5394,3.6861,0;4.2093,1.186,0;-1.3611,-4.7671,0;7.6734,3.1861,0;5.0753,1.686,0;6.8074,2.6861,0;5.9414,2.1861,0;-.6805,-2.8865,0;-1.0208,-3.8268,0;-.3403,-1.9461,0;4.2858,-.5035,0;10.2715,3.6861,0;.868,-1.5037,0;9.4054,5.1861,0;-1.7237,-.7035,0;-1.2806,-1.6059,0;.6001,-2.2864,0;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;-1.2311,-5.8776,0;-1.8714,-6.1776,0;-2.1715,-5.5373,0;-1.791,-3.0164,0;-2.1312,-3.9567,0;-2.4313,-3.3164,0;8.7894,3.2531,0;8.2894,4.1191,0;3.9593,1.619,0;4.4593,.753,0;-.8909,-4.9373,0;-1.8312,-4.597,0;7.9234,2.7531,0;7.4234,3.6191,0;4.8253,2.1191,0;5.3254,1.253,0;7.0574,2.2531,0;6.5574,3.1191,0;5.6914,2.6191,0;6.1914,1.7531,0;-.2104,-3.0566,0;-1.1507,-2.7163,0;-.5506,-3.9969,0;9.8384,5.4361,0;-1.8951,-.2338,0;
Duplicates	DB05514
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05514.sdf