CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101721_s0 (1849)

Formula C₂₀H₂₄FO₆P

MW 410.38

InChIKey VWYACSYWUFCXMS-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.9555

PSA 113.87

MR 104.772

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.32805

PM7_Total_Energy_ev -5196.69818

PM7_Electronic_Energy_ev -41774.6693

PM7_Dipole_Debye 6.31234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 380.87

PM7_COSMO_Volue_cubic_ang 482.66

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.6684252525813257

OPENEYE_Name (3~{S})-4-[[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]methoxy-hydroxy-phosphoryl]-3-hydroxy-butanoic acid

SMILES c1cc(c(cc1c2cc(cc(c2COP(=O)(CC(CC(=O)O)O)O)C)C)C)F

Canonical_SMILES OC(=O)C[C@@H](C[P@@](=O)(OCc1c(C)cc(cc1c1ccc(c(c1)C)F)C)O)O

InChI 1/C20H24FO6P/c1-12-6-13(2)18(10-27-28(25,26)11-16(22)9-20(23)24)17(7-12)15-4-5-19(21)14(3)8-15/h4-8,16,22H,9-11H2,1-3H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C20H24FO6P/c1-12-6-13(2)18(10-27-28(25,26)11-16(22)9-20(23)24)17(7-12)15-4-5-19(21)14(3)8-15/h4-8,16,22H,9-11H2,1-3H3,(H,23,24)(H,25,26)/t16-/m0/s1

AuxInfo 1/1/N:14,16,15,1,2,5,4,3,18,17,19,8,10,9,6,20,7,11,12,13,27,24,21,23,22,25,26,28/E:(23,24)(25,26)/F:14,16,15,1,2,5,4,3,18,17,19,8,10,9,6,20,7,11,12,13,27,24,23,21,25,22,26,28/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;s11;s13;;s18s19;d13;;s13;s20;;s17;s12;s19d22s25s26;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-2.25,0;-.0089,-3.7551,0;;0,-1.75,0;-.8721,-3.2501,0;.8675,1.5027,0;.8631,-3.2551,0;.872,-2.25,0;0,2.0104,0;6.9444,1.2321,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;1.7395,-1.7526,0;6.0769,.7347,0;4.3419,-.2602,0;5.2094,.2372,0;6.9474,2.2321,0;2.977,.1098,0;7.809,.7295,0;4.712,1.1047,0;3.9719,-1.6252,0;2.607,-1.2551,0;0,3.0104,0;3.4745,-.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.4908,-4.1813,0;-1.9883,-3.3138,0;-2.1733,-3.9962,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-3.3287,0;1.4736,-4.1917,0;2.1577,-4.0128,0;1.9882,-2.1863,0;1.4907,-1.3188,0;5.8282,1.1684,0;6.3257,.3009,0;4.0932,.1735,0;4.5907,-.694,0;5.4582,-.1965,0;8.2427,.9783,0;4.9633,1.537,0;3.7206,-2.0574,0;

Duplicates CHEMBL101721_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.sdf

Formula	C₂₀H₂₄FO₆P
MW	410.38
InChIKey	VWYACSYWUFCXMS-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.9555
PSA	113.87
MR	104.772
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.32805
PM7_Total_Energy_ev	-5196.69818
PM7_Electronic_Energy_ev	-41774.6693
PM7_Dipole_Debye	6.31234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	380.87
PM7_COSMO_Volue_cubic_ang	482.66
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.6684252525813257
OPENEYE_Name	(3~{S})-4-[[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]methoxy-hydroxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2COP(=O)(CC(CC(=O)O)O)O)C)C)C)F
Canonical_SMILES	OC(=O)C[C@@H](C[P@@](=O)(OCc1c(C)cc(cc1c1ccc(c(c1)C)F)C)O)O
InChI	1/C20H24FO6P/c1-12-6-13(2)18(10-27-28(25,26)11-16(22)9-20(23)24)17(7-12)15-4-5-19(21)14(3)8-15/h4-8,16,22H,9-11H2,1-3H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C20H24FO6P/c1-12-6-13(2)18(10-27-28(25,26)11-16(22)9-20(23)24)17(7-12)15-4-5-19(21)14(3)8-15/h4-8,16,22H,9-11H2,1-3H3,(H,23,24)(H,25,26)/t16-/m0/s1
AuxInfo	1/1/N:14,16,15,1,2,5,4,3,18,17,19,8,10,9,6,20,7,11,12,13,27,24,21,23,22,25,26,28/E:(23,24)(25,26)/F:14,16,15,1,2,5,4,3,18,17,19,8,10,9,6,20,7,11,12,13,27,24,23,21,25,22,26,28/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;s11;s13;;s18s19;d13;;s13;s20;;s17;s12;s19d22s25s26;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.872,-2.25,0;-.0089,-3.7551,0;;0,-1.75,0;-.8721,-3.2501,0;.8675,1.5027,0;.8631,-3.2551,0;.872,-2.25,0;0,2.0104,0;6.9444,1.2321,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;1.7395,-1.7526,0;6.0769,.7347,0;4.3419,-.2602,0;5.2094,.2372,0;6.9474,2.2321,0;2.977,.1098,0;7.809,.7295,0;4.712,1.1047,0;3.9719,-1.6252,0;2.607,-1.2551,0;0,3.0104,0;3.4745,-.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.4908,-4.1813,0;-1.9883,-3.3138,0;-2.1733,-3.9962,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9787,-3.3287,0;1.4736,-4.1917,0;2.1577,-4.0128,0;1.9882,-2.1863,0;1.4907,-1.3188,0;5.8282,1.1684,0;6.3257,.3009,0;4.0932,.1735,0;4.5907,-.694,0;5.4582,-.1965,0;8.2427,.9783,0;4.9633,1.537,0;3.7206,-2.0574,0;
Duplicates	CHEMBL101721_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101721_s0.sdf