CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184169 (98901)

Formula C₂₄H₂₆FNO₅

MW 427.47

InChIKey YCXJQQVRCVXLTP-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3337

PSA 102.92

MR 118.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.15314

PM7_Total_Energy_ev -5427.10346

PM7_Electronic_Energy_ev -47072.774

PM7_Dipole_Debye 5.20581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 403.46

PM7_COSMO_Volue_cubic_ang 525.25

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.4988772069096914

OPENEYE_Name (~{E},3~{S},5~{R})-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid

SMILES c1cc(ccc1c2c3cc(ccc3n(c2C=CC(CC(CC(=O)O)O)O)C(C)C)O)F

Canonical_SMILES O[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)ccc(c2)O)O)CC(=O)O

InChI 1/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,5,6,4,16,3,15,21,7,20,23,9,13,22,12,24,8,11,14,17,10,31,25,29,27,30,26,28/E:(1,2)(3,4)(5,6)(30,31)/F:18,19,1,2,5,6,4,16,3,15,21,7,20,23,9,13,22,12,24,8,11,14,17,10,31,25,29,27,30,28,26/E:(1,2)(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8s9;s3d8;s4d7;s5d6;d10;s14;w15;;;;s17;;s16s21;s18s19;s20s21;s11s14s23;d17;s12;s17;s22;s24;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;s29;s30;/rC:3.9815,-1.4687,0;2.3314,-2.0048,0;.868,1.5138,0;0,1.0058,0;4.2921,-2.4247,0;2.642,-2.9608,0;.868,-.4978,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6239,-3.1756,0;3.2858,.5023,0;5.0358,.5024,0;5.5359,-.3636,0;10.5359,-.3633,0;3.9539,1.959,0;2.0517,2.577,0;9.5359,-.3634,0;7.5359,-.3635,0;6.5359,-.3635,0;3.0028,2.268,0;8.5359,-.3634,0;2.6938,1.3169,0;11.0358,.5028,0;-.8653,-.5013,0;11.0359,-1.2293,0;6.5359,-1.3635,0;8.5358,.6366,0;3.9329,-4.1267,0;4.3156,-1.0967,0;1.8425,-1.9001,0;.868,2.0138,0;-.4337,1.2545,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.8677,-.9978,0;5.2858,.9354,0;5.2859,-.7966,0;4.1084,2.4345,0;3.7994,1.4834,0;4.4294,1.8045,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;9.5358,.1366,0;9.5359,-.8634,0;7.5359,-.8635,0;7.5358,.1365,0;6.5358,.1365,0;3.1573,2.7435,0;8.5359,-.8634,0;-.8646,-1.0013,0;11.5359,-1.2293,0;6.1029,-1.6136,0;8.9688,.8866,0;

Duplicates ChEBI184169

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.sdf

Formula	C₂₄H₂₆FNO₅
MW	427.47
InChIKey	YCXJQQVRCVXLTP-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3337
PSA	102.92
MR	118.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.15314
PM7_Total_Energy_ev	-5427.10346
PM7_Electronic_Energy_ev	-47072.774
PM7_Dipole_Debye	5.20581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	403.46
PM7_COSMO_Volue_cubic_ang	525.25
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.4988772069096914
OPENEYE_Name	(~{E},3~{S},5~{R})-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid
SMILES	c1cc(ccc1c2c3cc(ccc3n(c2C=CC(CC(CC(=O)O)O)O)C(C)C)O)F
Canonical_SMILES	O[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)ccc(c2)O)O)CC(=O)O
InChI	1/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,5,6,4,16,3,15,21,7,20,23,9,13,22,12,24,8,11,14,17,10,31,25,29,27,30,26,28/E:(1,2)(3,4)(5,6)(30,31)/F:18,19,1,2,5,6,4,16,3,15,21,7,20,23,9,13,22,12,24,8,11,14,17,10,31,25,29,27,30,28,26/E:(1,2)(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8s9;s3d8;s4d7;s5d6;d10;s14;w15;;;;s17;;s16s21;s18s19;s20s21;s11s14s23;d17;s12;s17;s22;s24;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;s29;s30;/rC:3.9815,-1.4687,0;2.3314,-2.0048,0;.868,1.5138,0;0,1.0058,0;4.2921,-2.4247,0;2.642,-2.9608,0;.868,-.4978,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6239,-3.1756,0;3.2858,.5023,0;5.0358,.5024,0;5.5359,-.3636,0;10.5359,-.3633,0;3.9539,1.959,0;2.0517,2.577,0;9.5359,-.3634,0;7.5359,-.3635,0;6.5359,-.3635,0;3.0028,2.268,0;8.5359,-.3634,0;2.6938,1.3169,0;11.0358,.5028,0;-.8653,-.5013,0;11.0359,-1.2293,0;6.5359,-1.3635,0;8.5358,.6366,0;3.9329,-4.1267,0;4.3156,-1.0967,0;1.8425,-1.9001,0;.868,2.0138,0;-.4337,1.2545,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.8677,-.9978,0;5.2858,.9354,0;5.2859,-.7966,0;4.1084,2.4345,0;3.7994,1.4834,0;4.4294,1.8045,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;9.5358,.1366,0;9.5359,-.8634,0;7.5359,-.8635,0;7.5358,.1365,0;6.5358,.1365,0;3.1573,2.7435,0;8.5359,-.8634,0;-.8646,-1.0013,0;11.5359,-1.2293,0;6.1029,-1.6136,0;8.9688,.8866,0;
Duplicates	ChEBI184169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184169.sdf