CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190633 (104563)

Formula C₂₆H₃₆F₃NO₇

MW 531.57

InChIKey ORCZFZVTIVYUMI-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 0.58

logP 2.3361

PSA 139.48

MR 130.211

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.93989

PM7_Total_Energy_ev -7330.39401

PM7_Electronic_Energy_ev -71472.58054

PM7_Dipole_Debye 2.39056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 451.11

PM7_COSMO_Volue_cubic_ang 650.57

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 3.1759926756694896

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hept-5-enamide

SMILES c1cc(cc(c1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)NC(CO)CO)O)C(F)(F)F

Canonical_SMILES OCC(NC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)CO

InChI 1/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/f/h30H

InChI_3D 1S/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1

AuxInfo 1/1/N:10,18,9,20,1,2,3,17,19,8,7,4,12,22,23,21,5,25,24,6,14,13,16,15,11,26,35,36,37,27,31,32,33,30,29,28,34/E:(14,15)(27,28,29)(31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;s9s14;s10;s11;s18s19;;;;s8s21;s22s23;s5;s11s25;d11;s15;s16;s22;s23;s24;s6s21;s26;s26;s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s29;s30;s31;s32;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.678,7.3954,0;-3.8853,8.3737,0;-.911,11.0483,0;-6.3852,4.0762,0;-4.9796,4.8854,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-4.4216,6.7267,0;-3.1417,9.0423,0;-1.6546,10.3796,0;-2.3981,9.711,0;-.866,3.5104,0;.1148,12.1509,0;1.4521,10.6638,0;-1.7321,4.0104,0;.7835,11.4073,0;1.7328,-.0038,0;.0399,10.7387,0;-1.1183,12.0266,0;-5.7511,2.2585,0;-7.2986,6.655,0;-.5539,12.8945,0;2.1208,9.9202,0;-1.2321,4.8764,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,3.5104,0;-2.5981,5.0104,0;-3.2026,7.2406,0;-4.3607,8.5285,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-4.7559,7.0985,0;-4.0872,6.355,0;-2.8074,8.6705,0;-3.476,9.4141,0;-1.9889,10.7514,0;-1.3202,10.0079,0;-2.0638,9.3392,0;-2.7325,10.0828,0;-.616,3.9434,0;-1.116,3.0774,0;.4866,12.4852,0;-.257,11.8166,0;1.0803,10.3294,0;1.8239,10.9981,0;-1.9821,3.5774,0;1.1552,11.7417,0;.1435,10.2495,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-.399,13.3699,0;1.966,9.4448,0;-1.4821,5.3094,0;

Duplicates ChEBI190633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.sdf

Formula	C₂₆H₃₆F₃NO₇
MW	531.57
InChIKey	ORCZFZVTIVYUMI-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	0.58
logP	2.3361
PSA	139.48
MR	130.211
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.93989
PM7_Total_Energy_ev	-7330.39401
PM7_Electronic_Energy_ev	-71472.58054
PM7_Dipole_Debye	2.39056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	451.11
PM7_COSMO_Volue_cubic_ang	650.57
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	3.1759926756694896
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hept-5-enamide
SMILES	c1cc(cc(c1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)NC(CO)CO)O)C(F)(F)F
Canonical_SMILES	OCC(NC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)CO
InChI	1/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/f/h30H
InChI_3D	1S/C26H36F3NO7/c27-26(28,29)17-6-5-7-20(12-17)37-16-19(33)10-11-22-21(23(34)13-24(22)35)8-3-1-2-4-9-25(36)30-18(14-31)15-32/h1,3,5-7,10-12,18-19,21-24,31-35H,2,4,8-9,13-16H2,(H,30,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1
AuxInfo	1/1/N:10,18,9,20,1,2,3,17,19,8,7,4,12,22,23,21,5,25,24,6,14,13,16,15,11,26,35,36,37,27,31,32,33,30,29,28,34/E:(14,15)(27,28,29)(31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;s9s14;s10;s11;s18s19;;;;s8s21;s22s23;s5;s11s25;d11;s15;s16;s22;s23;s24;s6s21;s26;s26;s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s29;s30;s31;s32;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.678,7.3954,0;-3.8853,8.3737,0;-.911,11.0483,0;-6.3852,4.0762,0;-4.9796,4.8854,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-4.4216,6.7267,0;-3.1417,9.0423,0;-1.6546,10.3796,0;-2.3981,9.711,0;-.866,3.5104,0;.1148,12.1509,0;1.4521,10.6638,0;-1.7321,4.0104,0;.7835,11.4073,0;1.7328,-.0038,0;.0399,10.7387,0;-1.1183,12.0266,0;-5.7511,2.2585,0;-7.2986,6.655,0;-.5539,12.8945,0;2.1208,9.9202,0;-1.2321,4.8764,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,3.5104,0;-2.5981,5.0104,0;-3.2026,7.2406,0;-4.3607,8.5285,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-4.7559,7.0985,0;-4.0872,6.355,0;-2.8074,8.6705,0;-3.476,9.4141,0;-1.9889,10.7514,0;-1.3202,10.0079,0;-2.0638,9.3392,0;-2.7325,10.0828,0;-.616,3.9434,0;-1.116,3.0774,0;.4866,12.4852,0;-.257,11.8166,0;1.0803,10.3294,0;1.8239,10.9981,0;-1.9821,3.5774,0;1.1552,11.7417,0;.1435,10.2495,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-.399,13.3699,0;1.966,9.4448,0;-1.4821,5.3094,0;
Duplicates	ChEBI190633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190633.sdf