CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197350 (2540218)

Formula C₃₀H₂₂FNO₄

MW 479.51

InChIKey YUILYTUXAXWDRS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.9138

PSA 79.54

MR 139.483

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.7625

PM7_Total_Energy_ev -5814.11734

PM7_Electronic_Energy_ev -47610.26979

PM7_Dipole_Debye 3.08225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 493.9

PM7_COSMO_Volue_cubic_ang 547.8

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.410000032590275

OPENEYE_Name ~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-3,5-dimethyl-benzamide

SMILES c1cc(cc(c1)NC(=O)c2cc(cc(c2)C)C)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1cc(C)cc(c1)C

InChI 1/C30H22FNO4/c1-17-12-18(2)14-22(13-17)30(35)32-24-5-3-4-21(15-24)29-28(34)27(33)25-11-8-20(16-26(25)36-29)19-6-9-23(31)10-7-19/h3-16,34H,1-2H3,(H,32,35)/f/h32H

InChI_3D 1S/C30H22FNO4/c1-17-12-18(2)14-22(13-17)30(35)32-24-5-3-4-21(15-24)29-28(34)27(33)25-11-8-20(16-26(25)36-29)19-6-9-23(31)10-7-19/h3-16,34H,1-2H3,(H,32,35)

AuxInfo 1/1/N:29,30,1,5,7,3,4,2,8,9,6,14,12,13,11,10,20,21,15,16,17,19,24,22,18,23,26,27,25,28,36,31,32,35,33,34/E:(1,2)(6,7)(9,10)(13,14)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3;s4;;;;;;s3d4;s2d10s15;s5d11;s6;d12s13;s12d14;d13s14;d7s11;s10d18;s8d9;s17;s18;d25s26;s19;s20;s21;s22s28;d26;d28;s23s25;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s35;/rC:6.0796,1.4948,0;;-1.7306,.998,0;-.8676,2.5031,0;5.2102,1.0006,0;.868,-.4978,0;6.0834,2.5,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;4.3484,2.5066,0;5.2299,6.0122,0;6.965,6.0083,0;6.101,7.5128,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.0933,5.5077,0;5.2293,7.0123,0;6.9733,7.0134,0;5.2178,3.011,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3637,7.513,0;7.8405,7.5113,0;5.2216,4.011,0;2.5999,-1.5032,0;6.9536,4.0044,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;6.5113,1.2425,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;5.2083,.5006,0;.8677,-.9978,0;6.5181,2.7471,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;3.9156,2.7569,0;4.7963,5.7632,0;7.3967,5.756,0;6.1007,8.0128,0;4.6141,7.9458,0;4.1133,7.0802,0;3.9309,7.7634,0;8.0894,7.0777,0;7.5915,7.9449,0;8.2741,7.7603,0;4.7895,4.2626,0;4.3394,-1.0059,0;

Duplicates CHEMBL5197350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.sdf

Formula	C₃₀H₂₂FNO₄
MW	479.51
InChIKey	YUILYTUXAXWDRS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.9138
PSA	79.54
MR	139.483
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.7625
PM7_Total_Energy_ev	-5814.11734
PM7_Electronic_Energy_ev	-47610.26979
PM7_Dipole_Debye	3.08225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	493.9
PM7_COSMO_Volue_cubic_ang	547.8
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.410000032590275
OPENEYE_Name	~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-3,5-dimethyl-benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cc(c2)C)C)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1cc(C)cc(c1)C
InChI	1/C30H22FNO4/c1-17-12-18(2)14-22(13-17)30(35)32-24-5-3-4-21(15-24)29-28(34)27(33)25-11-8-20(16-26(25)36-29)19-6-9-23(31)10-7-19/h3-16,34H,1-2H3,(H,32,35)/f/h32H
InChI_3D	1S/C30H22FNO4/c1-17-12-18(2)14-22(13-17)30(35)32-24-5-3-4-21(15-24)29-28(34)27(33)25-11-8-20(16-26(25)36-29)19-6-9-23(31)10-7-19/h3-16,34H,1-2H3,(H,32,35)
AuxInfo	1/1/N:29,30,1,5,7,3,4,2,8,9,6,14,12,13,11,10,20,21,15,16,17,19,24,22,18,23,26,27,25,28,36,31,32,35,33,34/E:(1,2)(6,7)(9,10)(13,14)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3;s4;;;;;;s3d4;s2d10s15;s5d11;s6;d12s13;s12d14;d13s14;d7s11;s10d18;s8d9;s17;s18;d25s26;s19;s20;s21;s22s28;d26;d28;s23s25;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s35;/rC:6.0796,1.4948,0;;-1.7306,.998,0;-.8676,2.5031,0;5.2102,1.0006,0;.868,-.4978,0;6.0834,2.5,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;4.3484,2.5066,0;5.2299,6.0122,0;6.965,6.0083,0;6.101,7.5128,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.0933,5.5077,0;5.2293,7.0123,0;6.9733,7.0134,0;5.2178,3.011,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3637,7.513,0;7.8405,7.5113,0;5.2216,4.011,0;2.5999,-1.5032,0;6.9536,4.0044,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;6.5113,1.2425,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;5.2083,.5006,0;.8677,-.9978,0;6.5181,2.7471,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;3.9156,2.7569,0;4.7963,5.7632,0;7.3967,5.756,0;6.1007,8.0128,0;4.6141,7.9458,0;4.1133,7.0802,0;3.9309,7.7634,0;8.0894,7.0777,0;7.5915,7.9449,0;8.2741,7.7603,0;4.7895,4.2626,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5197350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197350.sdf