CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192255 (2534628)

Formula C₂₁H₁₂F₂O₅

MW 382.32

InChIKey LAAIMQCNIBRFJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.522

PSA 90.9

MR 99.341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.20442

PM7_Total_Energy_ev -5147.9776

PM7_Electronic_Energy_ev -37164.98685

PM7_Dipole_Debye 5.7389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 352.39

PM7_COSMO_Volue_cubic_ang 405.06

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.4146185358655203

OPENEYE_Name 8-(3,5-difluorophenyl)-5,6,7-trihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cc(cc(c4)F)F

Canonical_SMILES Fc1cc(F)cc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C21H12F2O5/c22-12-6-11(7-13(23)8-12)16-18(25)20(27)19(26)17-14(24)9-15(28-21(16)17)10-4-2-1-3-5-10/h1-9,25-27H

InChI_3D 1S/C21H12F2O5/c22-12-6-11(7-13(23)8-12)16-18(25)20(27)19(26)17-14(24)9-15(28-21(16)17)10-4-2-1-3-5-10/h1-9,25-27H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,19,11,9,17,18,21,20,10,12,14,15,16,13,27,28,22,24,25,26,23/E:(2,3)(4,5)(6,7)(12,13)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s9;d4s5;;d10s12;s10;d12;d14s15;s6d8;d7s8;;s11d19;s12s19;d21;s13s20;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s24;s25;s26;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;1.7328,3.0154,0;-.0023,3.0174,0;.8668,4.519,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;1.7368,4.0154,0;-.0072,4.0225,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;2.6041,4.5132,0;-.8726,4.5234,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;2.1655,2.7649,0;-.4349,2.7666,0;.8689,5.019,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates CHEMBL5192255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.sdf

Formula	C₂₁H₁₂F₂O₅
MW	382.32
InChIKey	LAAIMQCNIBRFJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.522
PSA	90.9
MR	99.341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.20442
PM7_Total_Energy_ev	-5147.9776
PM7_Electronic_Energy_ev	-37164.98685
PM7_Dipole_Debye	5.7389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	352.39
PM7_COSMO_Volue_cubic_ang	405.06
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.4146185358655203
OPENEYE_Name	8-(3,5-difluorophenyl)-5,6,7-trihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cc(cc(c4)F)F
Canonical_SMILES	Fc1cc(F)cc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C21H12F2O5/c22-12-6-11(7-13(23)8-12)16-18(25)20(27)19(26)17-14(24)9-15(28-21(16)17)10-4-2-1-3-5-10/h1-9,25-27H
InChI_3D	1S/C21H12F2O5/c22-12-6-11(7-13(23)8-12)16-18(25)20(27)19(26)17-14(24)9-15(28-21(16)17)10-4-2-1-3-5-10/h1-9,25-27H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,19,11,9,17,18,21,20,10,12,14,15,16,13,27,28,22,24,25,26,23/E:(2,3)(4,5)(6,7)(12,13)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s9;d4s5;;d10s12;s10;d12;d14s15;s6d8;d7s8;;s11d19;s12s19;d21;s13s20;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s24;s25;s26;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;1.7328,3.0154,0;-.0023,3.0174,0;.8668,4.519,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;1.7368,4.0154,0;-.0072,4.0225,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;2.6041,4.5132,0;-.8726,4.5234,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;2.1655,2.7649,0;-.4349,2.7666,0;.8689,5.019,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5192255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192255.sdf