CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100504_s0 (522)

Formula C₂₂H₂₈FO₅P

MW 422.43

InChIKey PPWOSNFLPPZUDM-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.4565

PSA 104.64

MR 113.301

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.27045

PM7_Total_Energy_ev -5200.7232

PM7_Electronic_Energy_ev -41839.60527

PM7_Dipole_Debye 5.85165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 431.61

PM7_COSMO_Volue_cubic_ang 519.72

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.279562513566312

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

SMILES c1cc(c(cc1c2cc(cc(c2CCCP(=O)(CC(CC(=O)O)O)O)C)C)C)F

Canonical_SMILES OC(=O)C[C@@H](C[P@@](=O)(CCCc1c(C)cc(cc1c1ccc(c(c1)C)F)C)O)O

InChI 1/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-29(27,28)13-18(24)12-22(25)26/h6-7,9-11,18,24H,4-5,8,12-13H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-29(27,28)13-18(24)12-22(25)26/h6-7,9-11,18,24H,4-5,8,12-13H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1

AuxInfo 1/1/N:14,16,15,19,17,1,2,20,5,4,3,18,21,8,10,9,6,22,11,7,12,13,28,26,23,25,24,27,29/E:(25,26)(27,28)/F:14,16,15,19,17,1,2,20,5,4,3,18,21,8,10,9,6,22,11,7,12,13,28,26,25,23,27,24,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;s11;s13;s17;s19;;s18s21;d13;;s13;s22;;s12;s20s21d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/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;7.8119,1.7295,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;1.7395,-1.7526,0;6.9444,1.2321,0;2.607,-1.2551,0;3.4745,-.7577,0;5.2094,.2372,0;6.0769,.7347,0;8.6765,1.227,0;3.8445,.6073,0;7.8149,2.7295,0;6.5744,-.1328,0;4.8394,-1.1277,0;0,3.0104,0;4.3419,-.2602,0;-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;1.4907,-1.3188,0;1.9882,-2.1863,0;7.1932,.7983,0;6.6957,1.6658,0;2.3582,-.8214,0;2.8557,-1.6889,0;3.2257,-.3239,0;3.7232,-1.1914,0;5.4582,-.1965,0;4.9607,.671,0;5.8282,1.1684,0;8.2486,2.9783,0;7.0744,-.1343,0;5.3394,-1.1292,0;

Duplicates CHEMBL100504_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.sdf

Formula	C₂₂H₂₈FO₅P
MW	422.43
InChIKey	PPWOSNFLPPZUDM-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.4565
PSA	104.64
MR	113.301
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.27045
PM7_Total_Energy_ev	-5200.7232
PM7_Electronic_Energy_ev	-41839.60527
PM7_Dipole_Debye	5.85165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	431.61
PM7_COSMO_Volue_cubic_ang	519.72
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.279562513566312
OPENEYE_Name	(3~{S})-4-[3-[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]propyl-hydroxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2CCCP(=O)(CC(CC(=O)O)O)O)C)C)C)F
Canonical_SMILES	OC(=O)C[C@@H](C[P@@](=O)(CCCc1c(C)cc(cc1c1ccc(c(c1)C)F)C)O)O
InChI	1/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-29(27,28)13-18(24)12-22(25)26/h6-7,9-11,18,24H,4-5,8,12-13H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H28FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-29(27,28)13-18(24)12-22(25)26/h6-7,9-11,18,24H,4-5,8,12-13H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
AuxInfo	1/1/N:14,16,15,19,17,1,2,20,5,4,3,18,21,8,10,9,6,22,11,7,12,13,28,26,23,25,24,27,29/E:(25,26)(27,28)/F:14,16,15,19,17,1,2,20,5,4,3,18,21,8,10,9,6,22,11,7,12,13,28,26,25,23,27,24,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;s11;s13;s17;s19;;s18s21;d13;;s13;s22;;s12;s20s21d24s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/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;7.8119,1.7295,0;-1.7396,-3.7475,0;1.735,2.0001,0;1.7261,-3.7602,0;1.7395,-1.7526,0;6.9444,1.2321,0;2.607,-1.2551,0;3.4745,-.7577,0;5.2094,.2372,0;6.0769,.7347,0;8.6765,1.227,0;3.8445,.6073,0;7.8149,2.7295,0;6.5744,-.1328,0;4.8394,-1.1277,0;0,3.0104,0;4.3419,-.2602,0;-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;1.4907,-1.3188,0;1.9882,-2.1863,0;7.1932,.7983,0;6.6957,1.6658,0;2.3582,-.8214,0;2.8557,-1.6889,0;3.2257,-.3239,0;3.7232,-1.1914,0;5.4582,-.1965,0;4.9607,.671,0;5.8282,1.1684,0;8.2486,2.9783,0;7.0744,-.1343,0;5.3394,-1.1292,0;
Duplicates	CHEMBL100504_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100504_s0.sdf