CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103450 (3551)

Formula C₂₁H₂₉FO₅

MW 380.46

InChIKey JYSURLKCEQBUMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.3484

PSA 46.15

MR 97.823

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.03751

PM7_Total_Energy_ev -4910.09147

PM7_Electronic_Energy_ev -40597.12217

PM7_Dipole_Debye 5.23258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 388.24

PM7_COSMO_Volue_cubic_ang 457.43

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.3925889570552146

OPENEYE_Name (1~{S},2~{S},6~{R},9~{S},12~{S})-2-[2-[(4-fluorophenyl)methoxy]ethyl]-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.0^{1,6}]tridecane

SMILES c1cc(ccc1COCCC2CCCC3C24C(OC(CC3)(OO4)C)OC)F

Canonical_SMILES CO[C@H]1O[C@]2(C)CC[C@@H]3[C@]1(OO2)[C@@H](CCC3)CCOCc1ccc(cc1)F

InChI 1/C21H29FO5/c1-20-12-10-16-4-3-5-17(21(16,27-26-20)19(23-2)25-20)11-13-24-14-15-6-8-18(22)9-7-15/h6-9,16-17,19H,3-5,10-14H2,1-2H3

InChI_3D 1S/C21H29FO5/c1-20-12-10-16-4-3-5-17(21(16,27-26-20)19(23-2)25-20)11-13-24-14-15-6-8-18(22)9-7-15/h6-9,16-17,19H,3-5,10-14H2,1-2H3/t16-,17+,19+,20+,21+/m1/s1

AuxInfo 1/0/N:17,18,7,8,10,1,2,3,4,9,20,11,21,19,5,12,13,6,14,16,15,27,25,26,22,24,23/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;s9;s8s9;s10;;s12s13s14;s11;s16;;s5;s13;s20;s14s16;s15;s16s23;s14s18;s19s21;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.2888,2.155,0;-4.755,2.966,0;-6.7586,3.0436,0;-5.2248,3.8546,0;-5.2893,2.1207,0;-6.229,3.8979,0;;.3416,-1.0794,0;.0841,-2.9339,0;-1.1072,.241,0;-.3937,-3.9617,0;-.4163,-1.9131,0;-1.8726,-.5975,0;-2.3996,-2.3966,0;-1.5235,-1.6722,0;-1.498,-4.2254,0;-1.7114,-5.2024,0;-5.0743,-3.0356,0;-4.8219,1.2366,0;-3.4197,-1.4155,0;-3.8871,-.5314,0;-2.3925,-3.5248,0;-.7886,-2.397,0;-.7828,-3.5265,0;-4.1017,-2.8032,0;-4.3545,.3526,0;-6.6965,4.782,0;-6.5541,1.7312,0;-4.2554,2.9466,0;-7.2583,3.0607,0;-4.9576,4.2772,0;.0204,.4996,0;.4956,.0663,0;.7846,-.8476,0;.6472,-1.4752,0;.4721,-2.6186,0;.4786,-3.2412,0;-1.5296,.5086,0;-.9173,.7035,0;.0951,-4.0669,0;-.3881,-4.4617,0;-.7247,-2.3067,0;-2.1786,-.2021,0;-2.6228,-1.9492,0;-2.1998,-5.0957,0;-1.2229,-5.3091,0;-1.818,-5.6909,0;-5.1905,-2.5493,0;-4.9582,-3.5219,0;-5.5607,-3.1517,0;-4.3799,1.4703,0;-5.2639,1.0029,0;-3.8617,-1.6492,0;-3.186,-1.8575,0;-4.3291,-.7652,0;-3.4451,-.2977,0;

Duplicates CHEMBL103450;CHEMBL157717;CHEMBL367022

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.sdf

Formula	C₂₁H₂₉FO₅
MW	380.46
InChIKey	JYSURLKCEQBUMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.3484
PSA	46.15
MR	97.823
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.03751
PM7_Total_Energy_ev	-4910.09147
PM7_Electronic_Energy_ev	-40597.12217
PM7_Dipole_Debye	5.23258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	388.24
PM7_COSMO_Volue_cubic_ang	457.43
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.3925889570552146
OPENEYE_Name	(1~{S},2~{S},6~{R},9~{S},12~{S})-2-[2-[(4-fluorophenyl)methoxy]ethyl]-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.0^{1,6}]tridecane
SMILES	c1cc(ccc1COCCC2CCCC3C24C(OC(CC3)(OO4)C)OC)F
Canonical_SMILES	CO[C@H]1O[C@]2(C)CC[C@@H]3[C@]1(OO2)[C@@H](CCC3)CCOCc1ccc(cc1)F
InChI	1/C21H29FO5/c1-20-12-10-16-4-3-5-17(21(16,27-26-20)19(23-2)25-20)11-13-24-14-15-6-8-18(22)9-7-15/h6-9,16-17,19H,3-5,10-14H2,1-2H3
InChI_3D	1S/C21H29FO5/c1-20-12-10-16-4-3-5-17(21(16,27-26-20)19(23-2)25-20)11-13-24-14-15-6-8-18(22)9-7-15/h6-9,16-17,19H,3-5,10-14H2,1-2H3/t16-,17+,19+,20+,21+/m1/s1
AuxInfo	1/0/N:17,18,7,8,10,1,2,3,4,9,20,11,21,19,5,12,13,6,14,16,15,27,25,26,22,24,23/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;s9;s8s9;s10;;s12s13s14;s11;s16;;s5;s13;s20;s14s16;s15;s16s23;s14s18;s19s21;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.2888,2.155,0;-4.755,2.966,0;-6.7586,3.0436,0;-5.2248,3.8546,0;-5.2893,2.1207,0;-6.229,3.8979,0;;.3416,-1.0794,0;.0841,-2.9339,0;-1.1072,.241,0;-.3937,-3.9617,0;-.4163,-1.9131,0;-1.8726,-.5975,0;-2.3996,-2.3966,0;-1.5235,-1.6722,0;-1.498,-4.2254,0;-1.7114,-5.2024,0;-5.0743,-3.0356,0;-4.8219,1.2366,0;-3.4197,-1.4155,0;-3.8871,-.5314,0;-2.3925,-3.5248,0;-.7886,-2.397,0;-.7828,-3.5265,0;-4.1017,-2.8032,0;-4.3545,.3526,0;-6.6965,4.782,0;-6.5541,1.7312,0;-4.2554,2.9466,0;-7.2583,3.0607,0;-4.9576,4.2772,0;.0204,.4996,0;.4956,.0663,0;.7846,-.8476,0;.6472,-1.4752,0;.4721,-2.6186,0;.4786,-3.2412,0;-1.5296,.5086,0;-.9173,.7035,0;.0951,-4.0669,0;-.3881,-4.4617,0;-.7247,-2.3067,0;-2.1786,-.2021,0;-2.6228,-1.9492,0;-2.1998,-5.0957,0;-1.2229,-5.3091,0;-1.818,-5.6909,0;-5.1905,-2.5493,0;-4.9582,-3.5219,0;-5.5607,-3.1517,0;-4.3799,1.4703,0;-5.2639,1.0029,0;-3.8617,-1.6492,0;-3.186,-1.8575,0;-4.3291,-.7652,0;-3.4451,-.2977,0;
Duplicates	CHEMBL103450;CHEMBL157717;CHEMBL367022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103450.sdf