CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187198 (101641)

Formula C₂₇H₄₃FO

MW 402.64

InChIKey UDZMUGUNVYTWDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.36

logP 7.9162

PSA 20.23

MR 125.092

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.48005

PM7_Total_Energy_ev -4658.79466

PM7_Electronic_Energy_ev -43769.38001

PM7_Dipole_Debye 1.58697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 456.06

PM7_COSMO_Volue_cubic_ang 557.44

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 2.131242994947175

OPENEYE_Name (1~{S},3~{E})-3-[(2~{E})-2-[(3~{R},3~{a}~{S},7~{a}~{S})-3-[(1~{R})-1,5-dimethylhexyl]-3~{a}-methyl-2,3,4,6,7,7~{a}-hexahydro-1~{H}-inden-5-ylidene]-1-fluoro-ethylidene]-4-methylene-cyclohexanol

SMILES C1(=C)C(=C(C=C2CCC3CCC(C3(C2)C)C(C)CCCC(C)C)F)CC(CC1)O

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C/C(=C/C(=C1/C[C@@H](O)CCC1=C)/F)/CC2)C)C

InChI 1/C27H43FO/c1-18(2)7-6-8-20(4)25-14-12-22-11-10-21(17-27(22,25)5)15-26(28)24-16-23(29)13-9-19(24)3/h15,18,20,22-23,25,29H,3,6-14,16-17H2,1-2,4-5H3

InChI_3D 1S/C27H43FO/c1-18(2)7-6-8-20(4)25-14-12-22-11-10-21(17-27(22,25)5)15-26(28)24-16-23(29)13-9-19(24)3/h15,18,20,22-23,25,29H,3,6-14,16-17H2,1-2,4-5H3/b21-15+,26-24+/t20-,22-,23+,25-,27+/m1/s1

AuxInfo 1/0/N:21,22,4,20,19,23,25,24,7,9,12,13,11,14,5,8,10,27,1,26,3,15,17,2,16,6,18,29,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w3;w2s5;s1;s2;s3;s3;s7;s9;;s13;s12s13;s14;s8s11;s10s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;s17;s6;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:-3.4648,-.0061,0;-2.5974,-.5036,0;;-3.4648,.9939,0;-.8653,-.5012,0;-1.732,-.0024,0;-4.3324,-.5036,0;-2.5974,-1.5088,0;0,1.0058,0;.868,-.4979,0;-4.3324,-1.5088,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-3.4649,-2.0165,0;1.736,-.0013,0;1.9154,-1.7421,0;3.7093,-2.0537,0;7.1733,-4.0538,0;8.1734,-2.3218,0;5.9413,-2.1877,0;5.0753,-1.6877,0;6.8073,-2.6877,0;4.2093,-1.1877,0;7.6733,-3.1878,0;-2.3375,-3.3549,0;-1.7335,.9976,0;-3.8978,1.2439,0;-3.0318,1.2439,0;-.8646,-1.0012,0;-4.8249,-.5899,0;-4.5024,-.0334,0;-2.1052,-1.4211,0;-2.4246,-1.978,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;-4.5053,-1.9779,0;-4.8246,-1.4209,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-3.7871,-2.3989,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;4.1423,-2.3037,0;3.4593,-2.4867,0;3.2763,-1.8036,0;7.6063,-4.3038,0;6.9233,-4.4868,0;6.7403,-3.8038,0;8.6064,-2.5718,0;7.7404,-2.0718,0;8.4234,-1.8888,0;5.6913,-2.6207,0;6.1913,-1.7547,0;5.3253,-1.2547,0;4.8253,-2.1207,0;6.5573,-3.1208,0;7.0574,-2.2547,0;4.4593,-.7547,0;8.1063,-3.4378,0;-2.5076,-3.8251,0;

Duplicates ChEBI187198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.sdf

Formula	C₂₇H₄₃FO
MW	402.64
InChIKey	UDZMUGUNVYTWDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.36
logP	7.9162
PSA	20.23
MR	125.092
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.48005
PM7_Total_Energy_ev	-4658.79466
PM7_Electronic_Energy_ev	-43769.38001
PM7_Dipole_Debye	1.58697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	456.06
PM7_COSMO_Volue_cubic_ang	557.44
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	2.131242994947175
OPENEYE_Name	(1~{S},3~{E})-3-[(2~{E})-2-[(3~{R},3~{a}~{S},7~{a}~{S})-3-[(1~{R})-1,5-dimethylhexyl]-3~{a}-methyl-2,3,4,6,7,7~{a}-hexahydro-1~{H}-inden-5-ylidene]-1-fluoro-ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=C(C=C2CCC3CCC(C3(C2)C)C(C)CCCC(C)C)F)CC(CC1)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C/C(=C/C(=C1/C[C@@H](O)CCC1=C)/F)/CC2)C)C
InChI	1/C27H43FO/c1-18(2)7-6-8-20(4)25-14-12-22-11-10-21(17-27(22,25)5)15-26(28)24-16-23(29)13-9-19(24)3/h15,18,20,22-23,25,29H,3,6-14,16-17H2,1-2,4-5H3
InChI_3D	1S/C27H43FO/c1-18(2)7-6-8-20(4)25-14-12-22-11-10-21(17-27(22,25)5)15-26(28)24-16-23(29)13-9-19(24)3/h15,18,20,22-23,25,29H,3,6-14,16-17H2,1-2,4-5H3/b21-15+,26-24+/t20-,22-,23+,25-,27+/m1/s1
AuxInfo	1/0/N:21,22,4,20,19,23,25,24,7,9,12,13,11,14,5,8,10,27,1,26,3,15,17,2,16,6,18,29,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w3;w2s5;s1;s2;s3;s3;s7;s9;;s13;s12s13;s14;s8s11;s10s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;s17;s6;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:-3.4648,-.0061,0;-2.5974,-.5036,0;;-3.4648,.9939,0;-.8653,-.5012,0;-1.732,-.0024,0;-4.3324,-.5036,0;-2.5974,-1.5088,0;0,1.0058,0;.868,-.4979,0;-4.3324,-1.5088,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-3.4649,-2.0165,0;1.736,-.0013,0;1.9154,-1.7421,0;3.7093,-2.0537,0;7.1733,-4.0538,0;8.1734,-2.3218,0;5.9413,-2.1877,0;5.0753,-1.6877,0;6.8073,-2.6877,0;4.2093,-1.1877,0;7.6733,-3.1878,0;-2.3375,-3.3549,0;-1.7335,.9976,0;-3.8978,1.2439,0;-3.0318,1.2439,0;-.8646,-1.0012,0;-4.8249,-.5899,0;-4.5024,-.0334,0;-2.1052,-1.4211,0;-2.4246,-1.978,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;-4.5053,-1.9779,0;-4.8246,-1.4209,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-3.7871,-2.3989,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;4.1423,-2.3037,0;3.4593,-2.4867,0;3.2763,-1.8036,0;7.6063,-4.3038,0;6.9233,-4.4868,0;6.7403,-3.8038,0;8.6064,-2.5718,0;7.7404,-2.0718,0;8.4234,-1.8888,0;5.6913,-2.6207,0;6.1913,-1.7547,0;5.3253,-1.2547,0;4.8253,-2.1207,0;6.5573,-3.1208,0;7.0574,-2.2547,0;4.4593,-.7547,0;8.1063,-3.4378,0;-2.5076,-3.8251,0;
Duplicates	ChEBI187198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187198.sdf