CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100742_s0 (789)

Formula C₂₁H₂₆FO₆P

MW 424.41

InChIKey QRADBLNTBOOAKV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.6096

PSA 102.87

MR 109.502

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.50094

PM7_Total_Energy_ev -5345.86117

PM7_Electronic_Energy_ev -44228.76728

PM7_Dipole_Debye 6.16343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 400.67

PM7_COSMO_Volue_cubic_ang 505.51

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.71121232568601

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

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

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

InChI 1/C21H26FO6P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-28-29(26,27-4)12-17(23)10-21(24)25/h5-9,17,23H,10-12H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H26FO6P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-28-29(26,27-4)12-17(23)10-21(24)25/h5-9,17,23H,10-12H2,1-4H3,(H,24,25)/t17-,29-/m0/s1

AuxInfo 1/1/N:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,25,22,24,23,26,27,29/E:(24,25)/F:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,25,24,22,23,26,27,29/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;;s19s20;d13;;s13;s21;s17;s18;s12;s20d23s26s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;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;-7.5951,1.6052,0;1.7396,-3.7475,0;1.735,2.0001,0;-1.7261,-3.7602,0;-5.12,-2.1196,0;-2.3901,-1.3795,0;-6.7276,1.1077,0;-4.9926,.1128,0;-5.8601,.6103,0;-7.598,2.6052,0;-3.6276,.4829,0;-8.4596,1.1026,0;-5.3626,1.4778,0;-4.6225,-1.2521,0;-3.2576,-.882,0;0,3.0104,0;-4.1251,-.3846,0;-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;-4.6862,-2.3683,0;-5.5537,-1.8709,0;-5.3687,-2.5533,0;-2.1414,-.9457,0;-2.6388,-1.8132,0;-6.4788,1.5415,0;-6.9763,.674,0;-4.7439,.5466,0;-5.2413,-.3209,0;-6.1088,.1765,0;-8.8934,1.3513,0;-5.6139,1.9101,0;

Duplicates CHEMBL100742_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.sdf

Formula	C₂₁H₂₆FO₆P
MW	424.41
InChIKey	QRADBLNTBOOAKV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.6096
PSA	102.87
MR	109.502
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.50094
PM7_Total_Energy_ev	-5345.86117
PM7_Electronic_Energy_ev	-44228.76728
PM7_Dipole_Debye	6.16343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	400.67
PM7_COSMO_Volue_cubic_ang	505.51
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.71121232568601
OPENEYE_Name	(3~{S})-4-[[2-(4-fluoro-3-methyl-phenyl)-4,6-dimethyl-phenyl]methoxy-methoxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2COP(=O)(CC(CC(=O)O)O)OC)C)C)C)F
Canonical_SMILES	CO[P@@](=O)(C[C@H](CC(=O)O)O)OCc1c(C)cc(cc1c1ccc(c(c1)C)F)C
InChI	1/C21H26FO6P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-28-29(26,27-4)12-17(23)10-21(24)25/h5-9,17,23H,10-12H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H26FO6P/c1-13-7-14(2)19(18(8-13)16-5-6-20(22)15(3)9-16)11-28-29(26,27-4)12-17(23)10-21(24)25/h5-9,17,23H,10-12H2,1-4H3,(H,24,25)/t17-,29-/m0/s1
AuxInfo	1/1/N:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,25,22,24,23,26,27,29/E:(24,25)/F:14,16,15,17,1,2,5,4,3,19,18,20,8,10,9,6,21,7,11,12,13,28,25,24,22,23,26,27,29/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;s10;;s11;s13;;s19s20;d13;;s13;s21;s17;s18;s12;s20d23s26s27;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;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;-7.5951,1.6052,0;1.7396,-3.7475,0;1.735,2.0001,0;-1.7261,-3.7602,0;-5.12,-2.1196,0;-2.3901,-1.3795,0;-6.7276,1.1077,0;-4.9926,.1128,0;-5.8601,.6103,0;-7.598,2.6052,0;-3.6276,.4829,0;-8.4596,1.1026,0;-5.3626,1.4778,0;-4.6225,-1.2521,0;-3.2576,-.882,0;0,3.0104,0;-4.1251,-.3846,0;-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;-4.6862,-2.3683,0;-5.5537,-1.8709,0;-5.3687,-2.5533,0;-2.1414,-.9457,0;-2.6388,-1.8132,0;-6.4788,1.5415,0;-6.9763,.674,0;-4.7439,.5466,0;-5.2413,-.3209,0;-6.1088,.1765,0;-8.8934,1.3513,0;-5.6139,1.9101,0;
Duplicates	CHEMBL100742_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100742_s0.sdf