CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101436_s0 (1514)

Formula C₂₃H₃₀FO₅P

MW 436.46

InChIKey IZGDXVLRMHXOJV-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

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 4.4

logP 4.8814

PSA 104.64

MR 118.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.54698

PM7_Total_Energy_ev -5350.32789

PM7_Electronic_Energy_ev -46826.84511

PM7_Dipole_Debye 5.08428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 410.09

PM7_COSMO_Volue_cubic_ang 531.22

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.5561350160700433

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

SMILES c1cc(c(cc1c2cc(cc(c2CCP(=O)(CC(CC(=O)O)O)O)C(C)C)C)C)F

Canonical_SMILES OC(=O)C[C@@H](C[P@@](=O)(CCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O

InChI 1/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1

AuxInfo 1/1/N:16,17,14,15,1,2,18,20,5,4,3,19,21,22,8,9,6,23,11,10,7,12,13,29,27,24,26,25,28,30/E:(1,2)(26,27)(28,29)/F:16,17,14,15,1,2,18,20,5,4,3,19,21,22,8,9,6,23,11,10,7,12,13,29,27,26,24,28,25,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;;;s11;s13;s18;;s10s16s17;s19s21;d13;;s13;s23;;s12;s20s21d25s28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;s28;/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;2.8785,-3.276,0;1.8683,-5.0021,0;2.3901,-1.3795,0;6.7276,1.1077,0;3.2576,-.882,0;4.9926,.1128,0;2.3734,-4.139,0;5.8601,.6103,0;8.4596,1.1026,0;3.6276,.4829,0;7.598,2.6052,0;6.3575,-.2572,0;4.6225,-1.2521,0;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;2.447,-3.0234,0;3.1311,-2.8444,0;3.31,-3.5285,0;2.2998,-5.2546,0;1.4368,-4.7495,0;1.6158,-5.4336,0;2.1414,-.9457,0;2.6388,-1.8132,0;6.9763,.674,0;6.4788,1.5415,0;3.0089,-.4483,0;3.5063,-1.3158,0;5.2413,-.3209,0;4.7438,.5466,0;2.8049,-4.3916,0;5.6113,1.044,0;8.0318,2.8539,0;6.8575,-.2587,0;5.1225,-1.2536,0;

Duplicates CHEMBL101436_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.sdf

Formula	C₂₃H₃₀FO₅P
MW	436.46
InChIKey	IZGDXVLRMHXOJV-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
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	4.4
logP	4.8814
PSA	104.64
MR	118.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.54698
PM7_Total_Energy_ev	-5350.32789
PM7_Electronic_Energy_ev	-46826.84511
PM7_Dipole_Debye	5.08428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	410.09
PM7_COSMO_Volue_cubic_ang	531.22
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.5561350160700433
OPENEYE_Name	(3~{S})-4-[2-[2-(4-fluoro-3-methyl-phenyl)-6-isopropyl-4-methyl-phenyl]ethyl-hydroxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	c1cc(c(cc1c2cc(cc(c2CCP(=O)(CC(CC(=O)O)O)O)C(C)C)C)C)F
Canonical_SMILES	OC(=O)C[C@@H](C[P@@](=O)(CCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
InChI	1/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
AuxInfo	1/1/N:16,17,14,15,1,2,18,20,5,4,3,19,21,22,8,9,6,23,11,10,7,12,13,29,27,24,26,25,28,30/E:(1,2)(26,27)(28,29)/F:16,17,14,15,1,2,18,20,5,4,3,19,21,22,8,9,6,23,11,10,7,12,13,29,27,26,24,28,25,30/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s4d5;s3;s5;s7d10;s2d9;;s8;s9;;;s11;s13;s18;;s10s16s17;s19s21;d13;;s13;s23;;s12;s20s21d25s28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;s28;/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;2.8785,-3.276,0;1.8683,-5.0021,0;2.3901,-1.3795,0;6.7276,1.1077,0;3.2576,-.882,0;4.9926,.1128,0;2.3734,-4.139,0;5.8601,.6103,0;8.4596,1.1026,0;3.6276,.4829,0;7.598,2.6052,0;6.3575,-.2572,0;4.6225,-1.2521,0;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;2.447,-3.0234,0;3.1311,-2.8444,0;3.31,-3.5285,0;2.2998,-5.2546,0;1.4368,-4.7495,0;1.6158,-5.4336,0;2.1414,-.9457,0;2.6388,-1.8132,0;6.9763,.674,0;6.4788,1.5415,0;3.0089,-.4483,0;3.5063,-1.3158,0;5.2413,-.3209,0;4.7438,.5466,0;2.8049,-4.3916,0;5.6113,1.044,0;8.0318,2.8539,0;6.8575,-.2587,0;5.1225,-1.2536,0;
Duplicates	CHEMBL101436_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101436_s0.sdf