CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177643 (93907)

Formula C₂₄H₃₁FO₄

MW 402.51

InChIKey WTYSXBKKVNOOIX-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.8548

PSA 77.76

MR 112.256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.3219

PM7_Total_Energy_ev -5013.59346

PM7_Electronic_Energy_ev -42712.4878

PM7_Dipole_Debye 4.13172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev 0.479

PM7_COSMO_Area_square_ang 418.3

PM7_COSMO_Volue_cubic_ang 510.39

PM7_Electron_Affinity_ev -0.479

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 1.9320302681189778

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{S},5~{S})-3-fluoro-5-hydroxy-2-[(~{E},3~{R})-3-hydroxy-3-indan-2-yl-prop-1-enyl]cyclopentyl]hept-5-enoic acid

SMILES c1ccc2c(c1)CC(C2)C(C=CC3C(C(CC3F)O)CC=CCCCC(=O)O)O

Canonical_SMILES OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@@H]([C@@H]1/C=C/[C@@H](C1Cc2c(C1)cccc2)O)F

InChI 1/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22+,23+/m1/s1

AuxInfo 1/1/N:10,21,9,23,1,2,3,4,20,22,7,8,12,13,14,5,6,16,15,17,19,24,18,11,29,28,27,25,26/E:(5,6)(7,8)(13,14)(16,17)(28,29)/F:10,21,9,23,1,2,3,4,20,22,7,8,12,13,14,5,6,16,15,17,19,24,18,11,29,28,27,26,25/E:(5,6)(7,8)(13,14)(16,17)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;s5;s6;;s7;s12s13;s15;s14s17;s14s15;s9s17;s10;s11;s21s22;s8s16;d11;s11;s18;s24;s19;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.1213,2.3148,0;5.3293,1.3367,0;3.2955,5.5298,0;2.4298,5.0292,0;-1.0357,7.0267,0;2.6938,.311,0;2.6938,-1.3184,0;7.083,4.9668,0;6.4217,3.4859,0;3.2858,-.5036,0;5.6781,4.1566,0;6.0841,5.0722,0;7.2868,3.9875,0;4.1619,5.0305,0;1.5635,5.5286,0;-.1693,6.5273,0;.6971,6.028,0;4.5862,.6675,0;-1.9014,6.5261,0;-1.0364,8.0267,0;6.4476,6.784,0;5.2554,-.0756,0;7.6934,3.0739,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.6458,2.4693,0;5.8048,1.1822,0;3.2951,6.0298,0;2.4302,4.5292,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;7.5804,5.0176,0;7.0839,5.4668,0;6.716,3.0817,0;3.6574,-.8382,0;5.3842,3.7521,0;5.6085,5.2263,0;7.7627,4.141,0;3.9122,4.5973,0;4.4116,5.4637,0;1.8131,5.9618,0;1.3138,5.0954,0;-.419,6.0941,0;.0804,6.9605,0;.9468,6.4612,0;.4474,5.5948,0;4.2516,1.039,0;-1.4696,8.2764,0;6.076,7.1185,0;5.7445,.0284,0;

Duplicates ChEBI177643;ChEBI183891

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.sdf

Formula	C₂₄H₃₁FO₄
MW	402.51
InChIKey	WTYSXBKKVNOOIX-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.8548
PSA	77.76
MR	112.256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.3219
PM7_Total_Energy_ev	-5013.59346
PM7_Electronic_Energy_ev	-42712.4878
PM7_Dipole_Debye	4.13172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	0.479
PM7_COSMO_Area_square_ang	418.3
PM7_COSMO_Volue_cubic_ang	510.39
PM7_Electron_Affinity_ev	-0.479
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	1.9320302681189778
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{S},5~{S})-3-fluoro-5-hydroxy-2-[(~{E},3~{R})-3-hydroxy-3-indan-2-yl-prop-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	c1ccc2c(c1)CC(C2)C(C=CC3C(C(CC3F)O)CC=CCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@@H]([C@@H]1/C=C/[C@@H](C1Cc2c(C1)cccc2)O)F
InChI	1/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22+,23+/m1/s1
AuxInfo	1/1/N:10,21,9,23,1,2,3,4,20,22,7,8,12,13,14,5,6,16,15,17,19,24,18,11,29,28,27,25,26/E:(5,6)(7,8)(13,14)(16,17)(28,29)/F:10,21,9,23,1,2,3,4,20,22,7,8,12,13,14,5,6,16,15,17,19,24,18,11,29,28,27,26,25/E:(5,6)(7,8)(13,14)(16,17)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;s5;s6;;s7;s12s13;s15;s14s17;s14s15;s9s17;s10;s11;s21s22;s8s16;d11;s11;s18;s24;s19;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.1213,2.3148,0;5.3293,1.3367,0;3.2955,5.5298,0;2.4298,5.0292,0;-1.0357,7.0267,0;2.6938,.311,0;2.6938,-1.3184,0;7.083,4.9668,0;6.4217,3.4859,0;3.2858,-.5036,0;5.6781,4.1566,0;6.0841,5.0722,0;7.2868,3.9875,0;4.1619,5.0305,0;1.5635,5.5286,0;-.1693,6.5273,0;.6971,6.028,0;4.5862,.6675,0;-1.9014,6.5261,0;-1.0364,8.0267,0;6.4476,6.784,0;5.2554,-.0756,0;7.6934,3.0739,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.6458,2.4693,0;5.8048,1.1822,0;3.2951,6.0298,0;2.4302,4.5292,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;7.5804,5.0176,0;7.0839,5.4668,0;6.716,3.0817,0;3.6574,-.8382,0;5.3842,3.7521,0;5.6085,5.2263,0;7.7627,4.141,0;3.9122,4.5973,0;4.4116,5.4637,0;1.8131,5.9618,0;1.3138,5.0954,0;-.419,6.0941,0;.0804,6.9605,0;.9468,6.4612,0;.4474,5.5948,0;4.2516,1.039,0;-1.4696,8.2764,0;6.076,7.1185,0;5.7445,.0284,0;
Duplicates	ChEBI177643;ChEBI183891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177643.sdf