CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186084 (100647)

Formula C₂₅H₃₃FO₄

MW 416.53

InChIKey SUQUNXDCROKALM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.9432

PSA 66.76

MR 116.577

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.16656

PM7_Total_Energy_ev -5163.18126

PM7_Electronic_Energy_ev -45544.44518

PM7_Dipole_Debye 3.52477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev 0.439

PM7_COSMO_Area_square_ang 431.13

PM7_COSMO_Volue_cubic_ang 535.98

PM7_Electron_Affinity_ev -0.439

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 1.9686802094240838

OPENEYE_Name methyl (~{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-enoate

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

Canonical_SMILES COC(=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/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3

InChI_3D 1S/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3/b4-2-,13-12+/t20-,21-,22+,23+,24+/m1/s1

AuxInfo 1/0/N:20,10,22,9,24,1,2,3,4,21,23,7,8,12,13,14,5,6,16,15,17,19,25,18,11,30,28,27,26,29/E:(6,7)(8,9)(14,15)(17,18)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;s5;s6;;s7;s12s13;s15;s14s17;s14s15;;s9s17;s10;s11;s22s23;s8s16;d11;s18;s25;s11s20;s19;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;3.2948,6.5298,0;-.1708,8.5273,0;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;-1.9028,8.5261,0;4.1619,5.0305,0;2.4284,7.0292,0;.6956,8.028,0;1.562,7.5286,0;4.5862,.6675,0;-.1715,9.5273,0;6.4476,6.784,0;5.2554,-.0756,0;-1.0364,8.0267,0;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;2.8627,5.2795,0;3.7276,6.7801,0;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;-2.1525,8.0929,0;-1.6531,8.9593,0;-2.336,8.7758,0;4.4116,5.4637,0;3.9122,4.5973,0;2.1787,6.596,0;2.6781,7.4624,0;.9453,8.4612,0;.4459,7.5948,0;1.3123,7.0954,0;1.8117,7.9618,0;4.2516,1.039,0;6.076,7.1185,0;5.7445,.0284,0;

Duplicates ChEBI186084

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.sdf

Formula	C₂₅H₃₃FO₄
MW	416.53
InChIKey	SUQUNXDCROKALM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.9432
PSA	66.76
MR	116.577
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.16656
PM7_Total_Energy_ev	-5163.18126
PM7_Electronic_Energy_ev	-45544.44518
PM7_Dipole_Debye	3.52477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	0.439
PM7_COSMO_Area_square_ang	431.13
PM7_COSMO_Volue_cubic_ang	535.98
PM7_Electron_Affinity_ev	-0.439
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	1.9686802094240838
OPENEYE_Name	methyl (~{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-enoate
SMILES	c1ccc2c(c1)CC(C2)C(C=CC3C(C(CC3F)O)CC=CCCCC(=O)OC)O
Canonical_SMILES	COC(=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/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3
InChI_3D	1S/C25H33FO4/c1-30-25(29)11-5-3-2-4-10-21-20(22(26)16-24(21)28)12-13-23(27)19-14-17-8-6-7-9-18(17)15-19/h2,4,6-9,12-13,19-24,27-28H,3,5,10-11,14-16H2,1H3/b4-2-,13-12+/t20-,21-,22+,23+,24+/m1/s1
AuxInfo	1/0/N:20,10,22,9,24,1,2,3,4,21,23,7,8,12,13,14,5,6,16,15,17,19,25,18,11,30,28,27,26,29/E:(6,7)(8,9)(14,15)(17,18)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;s5;s6;;s7;s12s13;s15;s14s17;s14s15;;s9s17;s10;s11;s22s23;s8s16;d11;s18;s25;s11s20;s19;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;3.2948,6.5298,0;-.1708,8.5273,0;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;-1.9028,8.5261,0;4.1619,5.0305,0;2.4284,7.0292,0;.6956,8.028,0;1.562,7.5286,0;4.5862,.6675,0;-.1715,9.5273,0;6.4476,6.784,0;5.2554,-.0756,0;-1.0364,8.0267,0;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;2.8627,5.2795,0;3.7276,6.7801,0;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;-2.1525,8.0929,0;-1.6531,8.9593,0;-2.336,8.7758,0;4.4116,5.4637,0;3.9122,4.5973,0;2.1787,6.596,0;2.6781,7.4624,0;.9453,8.4612,0;.4459,7.5948,0;1.3123,7.0954,0;1.8117,7.9618,0;4.2516,1.039,0;6.076,7.1185,0;5.7445,.0284,0;
Duplicates	ChEBI186084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186084.sdf