CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101438_s0 (1517)

Formula C₂₃H₂₆FO₅P

MW 432.43

InChIKey BTPMHWXFDNQTPP-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

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 4.75

logP 4.6479

PSA 104.64

MR 116.27

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.59148

PM7_Total_Energy_ev -5295.32664

PM7_Electronic_Energy_ev -44095.06232

PM7_Dipole_Debye 5.28656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 417.62

PM7_COSMO_Volue_cubic_ang 525.94

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.8465260519299873

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

SMILES C(#CP(=O)(CC(CC(=O)O)O)O)c1c(cc(cc1C(C)C)C)c2ccc(c(c2)C)F

Canonical_SMILES OC(=O)C[C@@H](C[P@@](=O)(C#Cc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O

InChI 1/C23H26FO5P/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,12-13H2,1-4H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H26FO5P/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,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1

AuxInfo 1/1/N:18,19,16,17,3,4,1,2,7,6,5,20,21,22,11,12,9,23,8,13,10,14,15,29,27,24,26,25,28,30/E:(1,2)(26,27)(28,29)/F:18,19,16,17,3,4,1,2,7,6,5,20,21,22,11,12,9,23,8,13,10,14,15,29,27,26,24,28,25,30/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1;s3d5;d6s8s9;s6d7;s5;s7d8;s4d12;;s11;s12;;;s15;;s13s18s19;s20s21;d15;;s15;s23;;s14;s2s21d25s28;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;s28;/rC:2.384,-.6266,0;3.2493,-.1253,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8653,-1.5013,0;.0001,-3.0052,0;.8698,-1.5039,0;;0,-1,0;-.8697,-2.5013,0;.8675,1.5027,0;.8743,-2.509,0;0,2.0104,0;7.5757,2.3812,0;-1.7372,-2.9988,0;1.735,2.0001,0;2.2408,-2.145,0;1.2383,-3.8756,0;6.7104,1.8799,0;4.9799,.8773,0;1.7396,-3.0103,0;5.8451,1.3786,0;8.4425,1.8825,0;3.6133,1.2413,0;7.5742,3.3812,0;6.3464,.5133,0;4.6159,-.4893,0;0,3.0104,0;4.1146,.376,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.4884,-3.4325,0;-1.9859,-2.565,0;-2.1709,-3.2475,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.8082,-1.8943,0;2.6735,-2.3956,0;2.4915,-1.7123,0;1.671,-4.1262,0;.8057,-3.6249,0;.9877,-4.3082,0;6.9611,1.4473,0;6.4598,2.3125,0;5.2305,.4447,0;4.7292,1.3099,0;2.1722,-3.2609,0;5.5945,1.8112,0;8.0068,3.6318,0;6.8464,.5141,0;4.3665,-.9227,0;

Duplicates CHEMBL101438_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.sdf

Formula	C₂₃H₂₆FO₅P
MW	432.43
InChIKey	BTPMHWXFDNQTPP-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
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	4.75
logP	4.6479
PSA	104.64
MR	116.27
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.59148
PM7_Total_Energy_ev	-5295.32664
PM7_Electronic_Energy_ev	-44095.06232
PM7_Dipole_Debye	5.28656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	417.62
PM7_COSMO_Volue_cubic_ang	525.94
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.8465260519299873
OPENEYE_Name	(3~{S})-4-[2-[2-(4-fluoro-3-methyl-phenyl)-6-isopropyl-4-methyl-phenyl]ethynyl-hydroxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	C(#CP(=O)(CC(CC(=O)O)O)O)c1c(cc(cc1C(C)C)C)c2ccc(c(c2)C)F
Canonical_SMILES	OC(=O)C[C@@H](C[P@@](=O)(C#Cc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
InChI	1/C23H26FO5P/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,12-13H2,1-4H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H26FO5P/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,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
AuxInfo	1/1/N:18,19,16,17,3,4,1,2,7,6,5,20,21,22,11,12,9,23,8,13,10,14,15,29,27,24,26,25,28,30/E:(1,2)(26,27)(28,29)/F:18,19,16,17,3,4,1,2,7,6,5,20,21,22,11,12,9,23,8,13,10,14,15,29,27,26,24,28,25,30/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1;s3d5;d6s8s9;s6d7;s5;s7d8;s4d12;;s11;s12;;;s15;;s13s18s19;s20s21;d15;;s15;s23;;s14;s2s21d25s28;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;s28;/rC:2.384,-.6266,0;3.2493,-.1253,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8653,-1.5013,0;.0001,-3.0052,0;.8698,-1.5039,0;;0,-1,0;-.8697,-2.5013,0;.8675,1.5027,0;.8743,-2.509,0;0,2.0104,0;7.5757,2.3812,0;-1.7372,-2.9988,0;1.735,2.0001,0;2.2408,-2.145,0;1.2383,-3.8756,0;6.7104,1.8799,0;4.9799,.8773,0;1.7396,-3.0103,0;5.8451,1.3786,0;8.4425,1.8825,0;3.6133,1.2413,0;7.5742,3.3812,0;6.3464,.5133,0;4.6159,-.4893,0;0,3.0104,0;4.1146,.376,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.4884,-3.4325,0;-1.9859,-2.565,0;-2.1709,-3.2475,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.8082,-1.8943,0;2.6735,-2.3956,0;2.4915,-1.7123,0;1.671,-4.1262,0;.8057,-3.6249,0;.9877,-4.3082,0;6.9611,1.4473,0;6.4598,2.3125,0;5.2305,.4447,0;4.7292,1.3099,0;2.1722,-3.2609,0;5.5945,1.8112,0;8.0068,3.6318,0;6.8464,.5141,0;4.3665,-.9227,0;
Duplicates	CHEMBL101438_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101438_s0.sdf