CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199956 (2542951)

Formula C₂₈H₃₅FO₄

MW 454.58

InChIKey XYGDKDSKVYWEFC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.1744

PSA 63.6

MR 125.288

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.67387

PM7_Total_Energy_ev -5558.85967

PM7_Electronic_Energy_ev -53323.3917

PM7_Dipole_Debye 4.78074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 434.52

PM7_COSMO_Volue_cubic_ang 563.85

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.5405890555672936

OPENEYE_Name 2-(4-fluorophenyl)ethyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES c1cc(ccc1CCOC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)O)C)C)F

Canonical_SMILES Fc1ccc(cc1)CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)O)C

InChI 1/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3

InChI_3D 1S/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3/t21-,22-,25+,26+,27+,28-/m0/s1

AuxInfo 1/0/N:9,26,25,11,1,2,3,4,13,12,27,17,16,15,14,28,18,7,5,6,20,19,8,10,24,23,22,21,33,29,30,31,32/E:(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;;;;;s12;s13;s11;s11;;s12;s13;s7s14s18;s8s15s18s19;s10s16s20;s17s19s20;s23;s24;s5;s27;d8;d10;s21;s10s28;s6;s1;s2;s3;s4;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:1.6665,-5.3647,0;-.0433,-5.6594,0;1.8372,-6.3553,0;.1274,-6.65,0;.7271,-5.0218,0;1.0685,-7.003,0;-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;.5573,-4.0363,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;.2176,-2.0654,0;1.2383,-7.9885,0;2.0503,-5.0443,0;-.5123,-5.4859,0;2.3069,-6.5268,0;-.2578,-6.9687,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;-3.1785,5.5233,0;

Duplicates CHEMBL5199956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.sdf

Formula	C₂₈H₃₅FO₄
MW	454.58
InChIKey	XYGDKDSKVYWEFC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.1744
PSA	63.6
MR	125.288
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.67387
PM7_Total_Energy_ev	-5558.85967
PM7_Electronic_Energy_ev	-53323.3917
PM7_Dipole_Debye	4.78074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	434.52
PM7_COSMO_Volue_cubic_ang	563.85
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.5405890555672936
OPENEYE_Name	2-(4-fluorophenyl)ethyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	c1cc(ccc1CCOC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)O)C)C)F
Canonical_SMILES	Fc1ccc(cc1)CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)O)C
InChI	1/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3
InChI_3D	1S/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3/t21-,22-,25+,26+,27+,28-/m0/s1
AuxInfo	1/0/N:9,26,25,11,1,2,3,4,13,12,27,17,16,15,14,28,18,7,5,6,20,19,8,10,24,23,22,21,33,29,30,31,32/E:(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;;;;;s12;s13;s11;s11;;s12;s13;s7s14s18;s8s15s18s19;s10s16s20;s17s19s20;s23;s24;s5;s27;d8;d10;s21;s10s28;s6;s1;s2;s3;s4;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:1.6665,-5.3647,0;-.0433,-5.6594,0;1.8372,-6.3553,0;.1274,-6.65,0;.7271,-5.0218,0;1.0685,-7.003,0;-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;.5573,-4.0363,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;.2176,-2.0654,0;1.2383,-7.9885,0;2.0503,-5.0443,0;-.5123,-5.4859,0;2.3069,-6.5268,0;-.2578,-6.9687,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;-3.1785,5.5233,0;
Duplicates	CHEMBL5199956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.sdf