CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103585_m2 (3692)

Formula C₂₂H₂₄FO₄

MW 371.43

InChIKey UXVPXZWXYNUYFT-OVNBUONZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.0177

PSA 77.76

MR 104.955

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.13188

PM7_Total_Energy_ev -4675.83397

PM7_Electronic_Energy_ev -37092.23932

PM7_Dipole_Debye 23.11002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.089

PM7_LUMO_Energy_ev 1.73

PM7_COSMO_Area_square_ang 381.34

PM7_COSMO_Volue_cubic_ang 463.56

PM7_Electron_Affinity_ev -1.73

PM7_Ionization_Energy_ev 5.089

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -1.6795

PM7_Electronigativity_ev 1.6795

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 0.41365599794691305

OPENEYE_Name (~{E},3~{R},5~{S})-7-[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]-3,5-dihydroxy-hept-6-enoate

SMILES c1cc(c(cc1c2cc(cc(c2C=CC(CC(CC(=O)[O-])O)O)C)C)C)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)/C=C/c1c(C)cc(cc1c1ccc(c(c1)C)F)C

InChI 1/C22H25FO4/c1-13-8-14(2)19(6-5-17(24)11-18(25)12-22(26)27)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/p-1/fC22H24FO4/q-1

InChI_3D 1S/C22H25FO4/c1-13-8-14(2)19(6-5-17(24)11-18(25)12-22(26)27)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/b6-5+/t17-,18-/m1/s1

AuxInfo 1/1/N:16,18,17,1,14,13,2,5,4,3,20,19,9,11,10,6,21,22,8,7,12,15,27,25,26,23,24/E:(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCO-OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s7;s4d5;s3;s5d8;s2d10;s8;w13;;s9;s10;s11;s15;;s14s20;s19s20;s15;d15;s21;s22;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8653,-1.5013,0;-.0001,-3.0052,0;;0,-1,0;-.8698,-1.5039,0;.8697,-2.5013,0;.8675,1.5027,0;-.8743,-2.509,0;0,2.0104,0;-2.384,-.6266,0;-3.2508,-1.1253,0;-7.5772,1.3812,0;1.7372,-2.9988,0;1.735,2.0001,0;-1.7396,-3.0103,0;-6.7119,.8799,0;-4.9814,-.1227,0;-4.1161,-.624,0;-5.8466,.3786,0;-8.444,.8825,0;-7.5757,2.3812,0;-4.6174,-1.4893,0;-5.3453,1.2439,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.298,-1.2506,0;.0021,-3.5052,0;-2.3833,-.1266,0;-3.2516,-1.6253,0;1.9859,-2.565,0;2.1709,-3.2475,0;1.4884,-3.4325,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4889,-3.4429,0;-1.9902,-2.5776,0;-2.1722,-3.2609,0;-6.4613,1.3125,0;-6.9626,.4473,0;-5.232,-.5553,0;-4.7307,.3099,0;-3.8654,-.1914,0;-6.0973,-.054,0;-4.368,-1.9227,0;-5.5947,1.6773,0;

Duplicates CHEMBL103585_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.sdf

Formula	C₂₂H₂₄FO₄
MW	371.43
InChIKey	UXVPXZWXYNUYFT-OVNBUONZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.0177
PSA	77.76
MR	104.955
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.13188
PM7_Total_Energy_ev	-4675.83397
PM7_Electronic_Energy_ev	-37092.23932
PM7_Dipole_Debye	23.11002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.089
PM7_LUMO_Energy_ev	1.73
PM7_COSMO_Area_square_ang	381.34
PM7_COSMO_Volue_cubic_ang	463.56
PM7_Electron_Affinity_ev	-1.73
PM7_Ionization_Energy_ev	5.089
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-1.6795
PM7_Electronigativity_ev	1.6795
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	0.41365599794691305
OPENEYE_Name	(~{E},3~{R},5~{S})-7-[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]-3,5-dihydroxy-hept-6-enoate
SMILES	c1cc(c(cc1c2cc(cc(c2C=CC(CC(CC(=O)[O-])O)O)C)C)C)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)/C=C/c1c(C)cc(cc1c1ccc(c(c1)C)F)C
InChI	1/C22H25FO4/c1-13-8-14(2)19(6-5-17(24)11-18(25)12-22(26)27)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/p-1/fC22H24FO4/q-1
InChI_3D	1S/C22H25FO4/c1-13-8-14(2)19(6-5-17(24)11-18(25)12-22(26)27)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/b6-5+/t17-,18-/m1/s1
AuxInfo	1/1/N:16,18,17,1,14,13,2,5,4,3,20,19,9,11,10,6,21,22,8,7,12,15,27,25,26,23,24/E:(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCO-OOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s7;s4d5;s3;s5d8;s2d10;s8;w13;;s9;s10;s11;s15;;s14s20;s19s20;s15;d15;s21;s22;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8653,-1.5013,0;-.0001,-3.0052,0;;0,-1,0;-.8698,-1.5039,0;.8697,-2.5013,0;.8675,1.5027,0;-.8743,-2.509,0;0,2.0104,0;-2.384,-.6266,0;-3.2508,-1.1253,0;-7.5772,1.3812,0;1.7372,-2.9988,0;1.735,2.0001,0;-1.7396,-3.0103,0;-6.7119,.8799,0;-4.9814,-.1227,0;-4.1161,-.624,0;-5.8466,.3786,0;-8.444,.8825,0;-7.5757,2.3812,0;-4.6174,-1.4893,0;-5.3453,1.2439,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.298,-1.2506,0;.0021,-3.5052,0;-2.3833,-.1266,0;-3.2516,-1.6253,0;1.9859,-2.565,0;2.1709,-3.2475,0;1.4884,-3.4325,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4889,-3.4429,0;-1.9902,-2.5776,0;-2.1722,-3.2609,0;-6.4613,1.3125,0;-6.9626,.4473,0;-5.232,-.5553,0;-4.7307,.3099,0;-3.8654,-.1914,0;-6.0973,-.054,0;-4.368,-1.9227,0;-5.5947,1.6773,0;
Duplicates	CHEMBL103585_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103585_m2.sdf