CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191620 (2533957)

Formula C₂₄H₂₀FNO₅

MW 421.43

InChIKey SELBRZGQWQBOKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.4415

PSA 69.93

MR 116.898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.01067

PM7_Total_Energy_ev -5343.63597

PM7_Electronic_Energy_ev -41245.99313

PM7_Dipole_Debye 2.1901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 422.68

PM7_COSMO_Volue_cubic_ang 481.38

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.9420174282746983

OPENEYE_Name 2-[4-(4-fluoroanilino)phenyl]-5,6,7-trimethoxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC)Nc4ccc(cc4)F

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)Nc1ccc(cc1)F

InChI 1/C24H20FNO5/c1-28-21-13-20-22(24(30-3)23(21)29-2)18(27)12-19(31-20)14-4-8-16(9-5-14)26-17-10-6-15(25)7-11-17/h4-13,26H,1-3H3

InChI_3D 1S/C24H20FNO5/c1-28-21-13-20-22(24(30-3)23(21)29-2)18(27)12-19(31-20)14-4-8-16(9-5-14)26-17-10-6-15(25)7-11-17/h4-13,26H,1-3H3

AuxInfo 1/0/N:22,24,23,1,2,7,8,3,4,5,6,19,9,10,18,12,13,21,20,14,15,11,17,16,31,25,26,28,30,29,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s9;d11;d15s16;s7d8;;s10d19;s11s19;;;;s12s13;d21;s14s20;s15s22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;6.7416,4.8735,0;8.4766,4.8694,0;6.7439,5.8787,0;8.4789,5.8746,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.088,2.5025,0;7.6079,4.374,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;7.6126,6.3844,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;7.6056,3.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;7.6149,7.3844,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;6.3083,4.6239,0;8.9086,4.6178,0;6.3108,6.1284,0;8.9132,6.1223,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.038,3.123,0;

Duplicates CHEMBL5191620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.sdf

Formula	C₂₄H₂₀FNO₅
MW	421.43
InChIKey	SELBRZGQWQBOKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.4415
PSA	69.93
MR	116.898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.01067
PM7_Total_Energy_ev	-5343.63597
PM7_Electronic_Energy_ev	-41245.99313
PM7_Dipole_Debye	2.1901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	422.68
PM7_COSMO_Volue_cubic_ang	481.38
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.9420174282746983
OPENEYE_Name	2-[4-(4-fluoroanilino)phenyl]-5,6,7-trimethoxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC)Nc4ccc(cc4)F
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)Nc1ccc(cc1)F
InChI	1/C24H20FNO5/c1-28-21-13-20-22(24(30-3)23(21)29-2)18(27)12-19(31-20)14-4-8-16(9-5-14)26-17-10-6-15(25)7-11-17/h4-13,26H,1-3H3
InChI_3D	1S/C24H20FNO5/c1-28-21-13-20-22(24(30-3)23(21)29-2)18(27)12-19(31-20)14-4-8-16(9-5-14)26-17-10-6-15(25)7-11-17/h4-13,26H,1-3H3
AuxInfo	1/0/N:22,24,23,1,2,7,8,3,4,5,6,19,9,10,18,12,13,21,20,14,15,11,17,16,31,25,26,28,30,29,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s9;d11;d15s16;s7d8;;s10d19;s11s19;;;;s12s13;d21;s14s20;s15s22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;6.7416,4.8735,0;8.4766,4.8694,0;6.7439,5.8787,0;8.4789,5.8746,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.088,2.5025,0;7.6079,4.374,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;7.6126,6.3844,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;7.6056,3.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;7.6149,7.3844,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;6.3083,4.6239,0;8.9086,4.6178,0;6.3108,6.1284,0;8.9132,6.1223,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.038,3.123,0;
Duplicates	CHEMBL5191620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191620.sdf