CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101826_s0 (1965)

Formula C₂₆H₂₆FO₅P

MW 468.46

InChIKey KKHWVBUSZXDFOQ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 5.22

logP 4.91

PSA 104.64

MR 125.397

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.76084

PM7_Total_Energy_ev -5662.82631

PM7_Electronic_Energy_ev -49583.75572

PM7_Dipole_Debye 4.95403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 427.02

PM7_COSMO_Volue_cubic_ang 554.39

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.042756197079396

OPENEYE_Name (3~{S})-4-[2-[3'-(4-fluorophenyl)spiro[cyclohexane-1,1'-indene]-2'-yl]ethynyl-hydroxy-phosphoryl]-3-hydroxy-butanoic acid

SMILES C(#CP(=O)(CC(CC(=O)O)O)O)C1=C(c2ccccc2C13CCCCC3)c4ccc(cc4)F

Canonical_SMILES OC(=O)C[C@@H](C[P@@](=O)(C#CC1=C(c2ccc(cc2)F)c2c(C31CCCCC3)cccc2)O)O

InChI 1/C26H26FO5P/c27-19-10-8-18(9-11-19)25-21-6-2-3-7-22(21)26(13-4-1-5-14-26)23(25)12-15-33(31,32)17-20(28)16-24(29)30/h2-3,6-11,20,28H,1,4-5,13-14,16-17H2,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C26H26FO5P/c27-19-10-8-18(9-11-19)25-21-6-2-3-7-22(21)26(13-4-1-5-14-26)23(25)12-15-33(31,32)17-20(28)16-24(29)30/h2-3,6-11,20,28H,1,4-5,13-14,16-17H2,(H,29,30)(H,31,32)/t20-/m0/s1

AuxInfo 1/1/N:18,3,4,19,20,5,8,6,7,9,10,1,21,22,2,24,25,11,14,26,12,13,15,17,16,23,32,30,27,29,28,31,33/E:(4,5)(8,9)(10,11)(13,14)(29,30)(31,32)/F:18,3,4,19,20,5,8,6,7,9,10,1,21,22,2,24,25,11,14,26,12,13,15,17,16,23,32,30,29,27,31,28,33/E:(4,5)(8,9)(10,11)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;s6d7;d5;d8s12;s9d10;s1;s11s12d15;;;s18;s18;s19;s20;s13s15s21s22;s17;;s24s25;d17;;s17;s26;;s14;s2s25d28s31;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.4734,-1.047,0;3.4244,-.738,0;-2.4563,-2.123,0;-2.1473,-3.0741,0;-1.7872,-1.3799,0;-.8675,.4975,0;.8675,.4975,0;-1.1691,-3.282,0;-.8675,1.5027,0;.8675,1.5027,0;;-.809,-1.5878,0;-.5,-2.5388,0;0,2.0104,0;.809,-1.5878,0;0,-1,0;8.1797,.8071,0;1.6756,-4.1569,0;2.0823,-3.2433,0;.6811,-4.2614,0;1.4945,-2.4343,0;.0933,-3.4524,0;.5,-2.5388,0;7.2286,.4981,0;5.3265,-.12,0;6.2776,.1891,0;8.9228,.138,0;4.0665,.5221,0;8.3876,1.7852,0;6.5866,-.762,0;4.6845,-1.38,0;0,3.0104,0;4.3755,-.429,0;-2.9454,-2.0191,0;-2.4818,-3.4456,0;-1.9417,-.9043,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0146,-3.7575,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1607,-4.2778,0;1.6407,-4.6557,0;2.4296,-2.8837,0;2.4968,-3.5229,0;.8189,-4.742,0;.2317,-4.4806,0;1.3567,-1.9537,0;1.9439,-2.2151,0;-.2541,-3.8121,0;-.3213,-3.1728,0;7.3832,.0226,0;7.0741,.9736,0;5.481,-.5955,0;5.172,.3556,0;6.1231,.6646,0;8.8631,1.9398,0;7.0757,-.8659,0;4.3499,-1.7516,0;

Duplicates CHEMBL101826_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.sdf

Formula	C₂₆H₂₆FO₅P
MW	468.46
InChIKey	KKHWVBUSZXDFOQ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	5.22
logP	4.91
PSA	104.64
MR	125.397
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.76084
PM7_Total_Energy_ev	-5662.82631
PM7_Electronic_Energy_ev	-49583.75572
PM7_Dipole_Debye	4.95403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	427.02
PM7_COSMO_Volue_cubic_ang	554.39
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.042756197079396
OPENEYE_Name	(3~{S})-4-[2-[3'-(4-fluorophenyl)spiro[cyclohexane-1,1'-indene]-2'-yl]ethynyl-hydroxy-phosphoryl]-3-hydroxy-butanoic acid
SMILES	C(#CP(=O)(CC(CC(=O)O)O)O)C1=C(c2ccccc2C13CCCCC3)c4ccc(cc4)F
Canonical_SMILES	OC(=O)C[C@@H](C[P@@](=O)(C#CC1=C(c2ccc(cc2)F)c2c(C31CCCCC3)cccc2)O)O
InChI	1/C26H26FO5P/c27-19-10-8-18(9-11-19)25-21-6-2-3-7-22(21)26(13-4-1-5-14-26)23(25)12-15-33(31,32)17-20(28)16-24(29)30/h2-3,6-11,20,28H,1,4-5,13-14,16-17H2,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C26H26FO5P/c27-19-10-8-18(9-11-19)25-21-6-2-3-7-22(21)26(13-4-1-5-14-26)23(25)12-15-33(31,32)17-20(28)16-24(29)30/h2-3,6-11,20,28H,1,4-5,13-14,16-17H2,(H,29,30)(H,31,32)/t20-/m0/s1
AuxInfo	1/1/N:18,3,4,19,20,5,8,6,7,9,10,1,21,22,2,24,25,11,14,26,12,13,15,17,16,23,32,30,27,29,28,31,33/E:(4,5)(8,9)(10,11)(13,14)(29,30)(31,32)/F:18,3,4,19,20,5,8,6,7,9,10,1,21,22,2,24,25,11,14,26,12,13,15,17,16,23,32,30,29,27,31,28,33/E:(4,5)(8,9)(10,11)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;s6d7;d5;d8s12;s9d10;s1;s11s12d15;;;s18;s18;s19;s20;s13s15s21s22;s17;;s24s25;d17;;s17;s26;;s14;s2s25d28s31;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.4734,-1.047,0;3.4244,-.738,0;-2.4563,-2.123,0;-2.1473,-3.0741,0;-1.7872,-1.3799,0;-.8675,.4975,0;.8675,.4975,0;-1.1691,-3.282,0;-.8675,1.5027,0;.8675,1.5027,0;;-.809,-1.5878,0;-.5,-2.5388,0;0,2.0104,0;.809,-1.5878,0;0,-1,0;8.1797,.8071,0;1.6756,-4.1569,0;2.0823,-3.2433,0;.6811,-4.2614,0;1.4945,-2.4343,0;.0933,-3.4524,0;.5,-2.5388,0;7.2286,.4981,0;5.3265,-.12,0;6.2776,.1891,0;8.9228,.138,0;4.0665,.5221,0;8.3876,1.7852,0;6.5866,-.762,0;4.6845,-1.38,0;0,3.0104,0;4.3755,-.429,0;-2.9454,-2.0191,0;-2.4818,-3.4456,0;-1.9417,-.9043,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0146,-3.7575,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1607,-4.2778,0;1.6407,-4.6557,0;2.4296,-2.8837,0;2.4968,-3.5229,0;.8189,-4.742,0;.2317,-4.4806,0;1.3567,-1.9537,0;1.9439,-2.2151,0;-.2541,-3.8121,0;-.3213,-3.1728,0;7.3832,.0226,0;7.0741,.9736,0;5.481,-.5955,0;5.172,.3556,0;6.1231,.6646,0;8.8631,1.9398,0;7.0757,-.8659,0;4.3499,-1.7516,0;
Duplicates	CHEMBL101826_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101826_s0.sdf