CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3558 (1370)

Formula C₂₆H₃₄FNO₅

MW 459.56

InChIKey SEERZIQQUAZTOL-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.8807

PSA 99.88

MR 127.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.20476

PM7_Total_Energy_ev -5781.24718

PM7_Electronic_Energy_ev -54020.67644

PM7_Dipole_Debye 3.97192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 456.78

PM7_COSMO_Volue_cubic_ang 597.78

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.643469997835732

OPENEYE_Name (~{E},3~{R},5~{S})-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid

SMILES c1cc(ccc1c2c(c(nc(c2COC)C(C)C)C(C)C)C=CC(CC(CC(=O)O)O)O)F

Canonical_SMILES COCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)O)O)O)c(nc1C(C)C)C(C)C

InChI 1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,13,12,22,21,20,23,24,5,9,25,26,7,8,14,6,10,11,33,27,30,31,28,29,32/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:15,16,17,18,19,1,2,3,4,13,12,22,21,20,23,24,5,9,25,26,7,8,14,6,10,11,33,27,30,31,29,28,32/E:(1,2)(3,4)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;d6;s6;s3d4;s7;d8;s7;w12;;;;;;;s8;s14;;s10s15s16;s11s17s18;s13s22;s21s22;d10s11;d14;s14;s25;s26;s19s20;s9;s1;s2;s3;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;/rC:.8675,-2.2475,0;-.8675,-2.2475,0;.8675,-3.2527,0;-.8675,-3.2527,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;0,-3.7604,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;-3.2485,.119,0;-7.575,-2.3872,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;3.4634,-1.0063,0;1.7328,-.0038,0;-6.7097,-1.886,0;-4.9791,-.8835,0;-1.735,2.0001,0;1.735,2.0001,0;-4.1138,-.3822,0;-5.8444,-1.3847,0;0,2.0104,0;-7.5736,-3.3872,0;-8.4418,-1.8885,0;-4.6151,.4831,0;-5.3432,-2.25,0;2.5981,-.505,0;0,-4.7604,0;1.3001,-1.9969,0;-1.3001,-1.9969,0;1.3012,-3.5014,0;-1.3012,-3.5014,0;-2.381,-.8797,0;-3.2492,.619,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;-6.4591,-2.3186,0;-6.9603,-1.4533,0;-5.2297,-.4508,0;-4.7285,-1.3161,0;-1.9837,1.5664,0;1.9837,1.5664,0;-3.8632,-.8149,0;-6.095,-.9521,0;-8.8744,-2.1391,0;-4.3657,.9165,0;-5.5925,-2.6834,0;

Duplicates ChEBI3558;ChEBI94755;ChEBI181666_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.sdf

Formula	C₂₆H₃₄FNO₅
MW	459.56
InChIKey	SEERZIQQUAZTOL-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.8807
PSA	99.88
MR	127.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.20476
PM7_Total_Energy_ev	-5781.24718
PM7_Electronic_Energy_ev	-54020.67644
PM7_Dipole_Debye	3.97192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	456.78
PM7_COSMO_Volue_cubic_ang	597.78
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.643469997835732
OPENEYE_Name	(~{E},3~{R},5~{S})-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid
SMILES	c1cc(ccc1c2c(c(nc(c2COC)C(C)C)C(C)C)C=CC(CC(CC(=O)O)O)O)F
Canonical_SMILES	COCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)O)O)O)c(nc1C(C)C)C(C)C
InChI	1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,13,12,22,21,20,23,24,5,9,25,26,7,8,14,6,10,11,33,27,30,31,28,29,32/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:15,16,17,18,19,1,2,3,4,13,12,22,21,20,23,24,5,9,25,26,7,8,14,6,10,11,33,27,30,31,29,28,32/E:(1,2)(3,4)(6,7)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;d6;s6;s3d4;s7;d8;s7;w12;;;;;;;s8;s14;;s10s15s16;s11s17s18;s13s22;s21s22;d10s11;d14;s14;s25;s26;s19s20;s9;s1;s2;s3;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;/rC:.8675,-2.2475,0;-.8675,-2.2475,0;.8675,-3.2527,0;-.8675,-3.2527,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;0,-3.7604,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;-3.2485,.119,0;-7.575,-2.3872,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;3.4634,-1.0063,0;1.7328,-.0038,0;-6.7097,-1.886,0;-4.9791,-.8835,0;-1.735,2.0001,0;1.735,2.0001,0;-4.1138,-.3822,0;-5.8444,-1.3847,0;0,2.0104,0;-7.5736,-3.3872,0;-8.4418,-1.8885,0;-4.6151,.4831,0;-5.3432,-2.25,0;2.5981,-.505,0;0,-4.7604,0;1.3001,-1.9969,0;-1.3001,-1.9969,0;1.3012,-3.5014,0;-1.3012,-3.5014,0;-2.381,-.8797,0;-3.2492,.619,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;-6.4591,-2.3186,0;-6.9603,-1.4533,0;-5.2297,-.4508,0;-4.7285,-1.3161,0;-1.9837,1.5664,0;1.9837,1.5664,0;-3.8632,-.8149,0;-6.095,-.9521,0;-8.8744,-2.1391,0;-4.3657,.9165,0;-5.5925,-2.6834,0;
Duplicates	ChEBI3558;ChEBI94755;ChEBI181666_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3558.sdf