CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199662 (2542647)

Formula C₂₁H₁₂F₂O₄

MW 366.32

InChIKey XSXNEFJVZFDGBV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.6695

PSA 67.51

MR 96.8345

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.43315

PM7_Total_Energy_ev -4851.95553

PM7_Electronic_Energy_ev -34236.91596

PM7_Dipole_Debye 5.43619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -2.029

PM7_COSMO_Area_square_ang 344.21

PM7_COSMO_Volue_cubic_ang 398.12

PM7_Electron_Affinity_ev 2.029

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -5.649

PM7_Electronigativity_ev 5.649

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 4.407624447513812

OPENEYE_Name 4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3-methyl-benzaldehyde

SMILES c1cc(cc(c1c2c3cc(c(cc3oc-4cc(=O)c(cc24)F)O)F)C)C=O

Canonical_SMILES O=Cc1ccc(c(c1)C)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O

InChI 1/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3

InChI_3D 1S/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3

AuxInfo 1/0/N:21,2,1,4,3,13,5,14,20,9,8,6,7,16,12,18,11,19,10,17,15,26,27,23,25,22,24/rA:39nCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;d5s7;s5;s3d11;;;s6s7;s13d15;d14s16;d13;s14s18;s8;s9;d19;d20;s10s17;s11;s12;s18;s1;s2;s3;s4;s5;s13;s14;s20;s21;s21;s21;s25;/rC:3.4672,2.7591,0;3.4646,3.7591,0;.8679,.5079,0;1.7294,3.7595,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.6001,4.2618,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;;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;2.6018,5.2618,0;.8571,2.2546,0;6.0813,-1.5062,0;3.4687,5.7603,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.8675,.4975,0;6.0818,.5022,0;3.9005,2.5096,0;3.8977,4.009,0;.8679,1.0079,0;1.2972,4.0109,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;2.1693,5.5126,0;1.1069,1.8215,0;.6072,2.6877,0;.424,2.0047,0;-.8645,-2.007,0;

Duplicates CHEMBL5199662

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.sdf

Formula	C₂₁H₁₂F₂O₄
MW	366.32
InChIKey	XSXNEFJVZFDGBV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.6695
PSA	67.51
MR	96.8345
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.43315
PM7_Total_Energy_ev	-4851.95553
PM7_Electronic_Energy_ev	-34236.91596
PM7_Dipole_Debye	5.43619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-2.029
PM7_COSMO_Area_square_ang	344.21
PM7_COSMO_Volue_cubic_ang	398.12
PM7_Electron_Affinity_ev	2.029
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-5.649
PM7_Electronigativity_ev	5.649
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	4.407624447513812
OPENEYE_Name	4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3-methyl-benzaldehyde
SMILES	c1cc(cc(c1c2c3cc(c(cc3oc-4cc(=O)c(cc24)F)O)F)C)C=O
Canonical_SMILES	O=Cc1ccc(c(c1)C)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O
InChI	1/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3
InChI_3D	1S/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3
AuxInfo	1/0/N:21,2,1,4,3,13,5,14,20,9,8,6,7,16,12,18,11,19,10,17,15,26,27,23,25,22,24/rA:39nCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;d5s7;s5;s3d11;;;s6s7;s13d15;d14s16;d13;s14s18;s8;s9;d19;d20;s10s17;s11;s12;s18;s1;s2;s3;s4;s5;s13;s14;s20;s21;s21;s21;s25;/rC:3.4672,2.7591,0;3.4646,3.7591,0;.8679,.5079,0;1.7294,3.7595,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.6001,4.2618,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;;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;2.6018,5.2618,0;.8571,2.2546,0;6.0813,-1.5062,0;3.4687,5.7603,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.8675,.4975,0;6.0818,.5022,0;3.9005,2.5096,0;3.8977,4.009,0;.8679,1.0079,0;1.2972,4.0109,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;2.1693,5.5126,0;1.1069,1.8215,0;.6072,2.6877,0;.424,2.0047,0;-.8645,-2.007,0;
Duplicates	CHEMBL5199662
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199662.sdf