CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187468 (2529391)

Formula C₂₁H₁₄FNO₅

MW 379.35

InChIKey HAHWASFLWCKFDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.5325

PSA 102.93

MR 103.491

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.70982

PM7_Total_Energy_ev -4895.46306

PM7_Electronic_Energy_ev -34075.39191

PM7_Dipole_Debye 8.01514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 371.41

PM7_COSMO_Volue_cubic_ang 408.92

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.240056733167082

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)Nc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)Nc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O

InChI 1/C21H14FNO5/c22-12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)17-9-15(24)19-18(28-17)10-16(25)20(26)21(19)27/h1-10,23,25-27H

InChI_3D 1S/C21H14FNO5/c22-12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)17-9-15(24)19-18(28-17)10-16(25)20(26)21(19)27/h1-10,23,25-27H

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,19,9,10,18,12,13,21,15,20,14,11,17,16,28,22,23,25,27,26,24/E:(1,2)(3,4)(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s9;d11;d15s16;s7d8;;s10d19;s11s19;s12s13;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s25;s26;s27;/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;7.6056,3.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.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;8.038,3.123,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates CHEMBL5187468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.sdf

Formula	C₂₁H₁₄FNO₅
MW	379.35
InChIKey	HAHWASFLWCKFDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.5325
PSA	102.93
MR	103.491
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.70982
PM7_Total_Energy_ev	-4895.46306
PM7_Electronic_Energy_ev	-34075.39191
PM7_Dipole_Debye	8.01514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	371.41
PM7_COSMO_Volue_cubic_ang	408.92
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.240056733167082
OPENEYE_Name	2-[4-(4-fluoroanilino)phenyl]-5,6,7-trihydroxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)Nc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)Nc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI	1/C21H14FNO5/c22-12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)17-9-15(24)19-18(28-17)10-16(25)20(26)21(19)27/h1-10,23,25-27H
InChI_3D	1S/C21H14FNO5/c22-12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)17-9-15(24)19-18(28-17)10-16(25)20(26)21(19)27/h1-10,23,25-27H
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,19,9,10,18,12,13,21,15,20,14,11,17,16,28,22,23,25,27,26,24/E:(1,2)(3,4)(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s9;d11;d15s16;s7d8;;s10d19;s11s19;s12s13;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s25;s26;s27;/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;7.6056,3.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.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;8.038,3.123,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5187468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187468.sdf