CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103789 (3899)

Formula C₂₂H₉F₅O₇S

MW 512.37

InChIKey AWZJFZMWSUBJAJ-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.87

logP 4.8408

PSA 150.34

MR 111.614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.06847

PM7_Total_Energy_ev -7394.16145

PM7_Electronic_Energy_ev -56016.78814

PM7_Dipole_Debye 2.30928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -2.247

PM7_COSMO_Area_square_ang 416.6

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev 2.247

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 7.136

PM7_Global_Hardness_ev 3.568

PM7_Global_Softness_ev 0.2802690582959641

PM7_Chemical_Potential_ev -5.815

PM7_Electronigativity_ev 5.815

PM7_Back_Donation_Energy_ev -0.892

PM7_Electrophilicity_ev 4.7385404988789235

OPENEYE_Name 4-(carboxymethylsulfanyl)-2-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3,5,6-trifluoro-benzoic acid

SMILES c1c2c(cc(c1F)O)oc-3cc(=O)c(cc3c2c4c(c(c(c(c4F)SCC(=O)O)F)F)C(=O)O)F

Canonical_SMILES OC(=O)CSc1c(F)c(F)c(c(c1F)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O)C(=O)O

InChI 1/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)

AuxInfo 1/1/N:1,13,2,14,22,3,16,8,18,7,19,6,17,21,15,4,5,10,9,11,12,20,30,34,32,31,33,27,23,25,29,24,28,26,35/E:(30,31)(32,33)/F:1,13,2,14,22,3,16,8,18,7,19,6,17,21,15,4,5,10,9,11,12,20,30,34,32,31,33,27,23,29,25,28,24,26,35/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFFFFSHHHHHHHHH/rB:;d1;;d4;d2s3;s2;s1d7;s4;s5;d10;d9s11;;;s3s4;s13d15;d14s16;d13;s14s18;s5;;s21;d19;d20;d21;s6s17;s7;s20;s21;s8;s9;s10;s11;s18;s12s22;s1;s2;s13;s14;s22;s22;s27;s28;s29;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;2.5965,2.2567,0;3.4605,2.7603,0;1.7371,-1.0057,0;0,-1.0057,0;;1.7254,2.7582,0;3.4622,3.7603,0;2.591,4.2618,0;1.7182,3.7634,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;4.3271,2.2613,0;.8492,6.2623,0;.8504,5.2623,0;6.0813,-1.5062,0;4.3284,1.2613,0;-.0175,6.7612,0;2.6038,-1.5046,0;-.8653,-1.507,0;5.1926,2.7624,0;1.7146,6.7633,0;-.8675,.4975,0;.8615,2.2546,0;4.3283,4.2601,0;2.5928,5.2618,0;6.0818,.5022,0;.8516,4.2623,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;.3504,5.2617,0;1.3504,5.2629,0;-.8645,-2.007,0;5.6259,2.5129,0;1.714,7.2633,0;

Duplicates CHEMBL103789

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.sdf

Formula	C₂₂H₉F₅O₇S
MW	512.37
InChIKey	AWZJFZMWSUBJAJ-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.87
logP	4.8408
PSA	150.34
MR	111.614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.06847
PM7_Total_Energy_ev	-7394.16145
PM7_Electronic_Energy_ev	-56016.78814
PM7_Dipole_Debye	2.30928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-2.247
PM7_COSMO_Area_square_ang	416.6
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	2.247
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	7.136
PM7_Global_Hardness_ev	3.568
PM7_Global_Softness_ev	0.2802690582959641
PM7_Chemical_Potential_ev	-5.815
PM7_Electronigativity_ev	5.815
PM7_Back_Donation_Energy_ev	-0.892
PM7_Electrophilicity_ev	4.7385404988789235
OPENEYE_Name	4-(carboxymethylsulfanyl)-2-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3,5,6-trifluoro-benzoic acid
SMILES	c1c2c(cc(c1F)O)oc-3cc(=O)c(cc3c2c4c(c(c(c(c4F)SCC(=O)O)F)F)C(=O)O)F
Canonical_SMILES	OC(=O)CSc1c(F)c(F)c(c(c1F)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O)C(=O)O
InChI	1/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)
AuxInfo	1/1/N:1,13,2,14,22,3,16,8,18,7,19,6,17,21,15,4,5,10,9,11,12,20,30,34,32,31,33,27,23,25,29,24,28,26,35/E:(30,31)(32,33)/F:1,13,2,14,22,3,16,8,18,7,19,6,17,21,15,4,5,10,9,11,12,20,30,34,32,31,33,27,23,29,25,28,24,26,35/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFFFFSHHHHHHHHH/rB:;d1;;d4;d2s3;s2;s1d7;s4;s5;d10;d9s11;;;s3s4;s13d15;d14s16;d13;s14s18;s5;;s21;d19;d20;d21;s6s17;s7;s20;s21;s8;s9;s10;s11;s18;s12s22;s1;s2;s13;s14;s22;s22;s27;s28;s29;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;2.5965,2.2567,0;3.4605,2.7603,0;1.7371,-1.0057,0;0,-1.0057,0;;1.7254,2.7582,0;3.4622,3.7603,0;2.591,4.2618,0;1.7182,3.7634,0;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;4.3271,2.2613,0;.8492,6.2623,0;.8504,5.2623,0;6.0813,-1.5062,0;4.3284,1.2613,0;-.0175,6.7612,0;2.6038,-1.5046,0;-.8653,-1.507,0;5.1926,2.7624,0;1.7146,6.7633,0;-.8675,.4975,0;.8615,2.2546,0;4.3283,4.2601,0;2.5928,5.2618,0;6.0818,.5022,0;.8516,4.2623,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;.3504,5.2617,0;1.3504,5.2629,0;-.8645,-2.007,0;5.6259,2.5129,0;1.714,7.2633,0;
Duplicates	CHEMBL103789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103789.sdf