CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186104 (2527934)

Formula C₂₉H₂₀FNO₅

MW 481.48

InChIKey GCMYYTATAYIHFT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 6.3056

PSA 88.77

MR 136.043

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.51824

PM7_Total_Energy_ev -5958.70376

PM7_Electronic_Energy_ev -47584.90609

PM7_Dipole_Debye 3.81747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 485.51

PM7_COSMO_Volue_cubic_ang 539.09

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.424670600858369

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

SMILES c1cc(cc(c1)NC(=O)c2cccc(c2)OC)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES COc1cccc(c1)C(=O)Nc1cccc(c1)c1oc2cc(ccc2c(=O)c1O)c1ccc(cc1)F

InChI 1/C29H20FNO5/c1-35-23-7-3-5-20(15-23)29(34)31-22-6-2-4-19(14-22)28-27(33)26(32)24-13-10-18(16-25(24)36-28)17-8-11-21(30)12-9-17/h2-16,33H,1H3,(H,31,34)/f/h31H

InChI_3D 1S/C29H20FNO5/c1-35-23-7-3-5-20(15-23)29(34)31-22-6-2-4-19(14-22)28-27(33)26(32)24-13-10-18(16-25(24)36-28)17-8-11-21(30)12-9-17/h2-16,33H,1H3,(H,31,34)

AuxInfo 1/1/N:29,1,2,6,8,9,10,4,5,3,11,12,7,14,15,13,16,17,18,20,24,21,23,19,22,26,27,25,28,36,30,31,34,32,35,33/E:(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d3;d2;s1;s2;d4;s5;;;;s4d5;s3d13s16;s6d14;s7;s8d15;d9s14;s13d19;d10s15;s11d12;s18;s19;d25s26;s20;;s21s28;d26;d28;s22s25;s27;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s34;/rC:5.2134,3.0032,0;10.4212,.9934,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5534,1.4904,0;6.0835,2.4998,0;10.4218,-.0118,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;8.6868,-.0128,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;1.7374,1.0057,0;9.5545,-.52,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;10.4214,-2.0195,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;9.5551,-1.52,0;-3.4791,3.0005,0;5.2131,3.5032,0;10.8537,1.2442,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5531,1.9904,0;6.516,2.7507,0;10.8556,-.2603,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;8.2531,-.2618,0;10.6712,-1.5864,0;10.1717,-2.4527,0;10.8546,-2.2693,0;6.9537,.4939,0;4.3394,-1.0059,0;

Duplicates CHEMBL5186104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.sdf

Formula	C₂₉H₂₀FNO₅
MW	481.48
InChIKey	GCMYYTATAYIHFT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	6.3056
PSA	88.77
MR	136.043
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.51824
PM7_Total_Energy_ev	-5958.70376
PM7_Electronic_Energy_ev	-47584.90609
PM7_Dipole_Debye	3.81747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	485.51
PM7_COSMO_Volue_cubic_ang	539.09
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.424670600858369
OPENEYE_Name	~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-3-methoxy-benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cccc(c2)OC)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	COc1cccc(c1)C(=O)Nc1cccc(c1)c1oc2cc(ccc2c(=O)c1O)c1ccc(cc1)F
InChI	1/C29H20FNO5/c1-35-23-7-3-5-20(15-23)29(34)31-22-6-2-4-19(14-22)28-27(33)26(32)24-13-10-18(16-25(24)36-28)17-8-11-21(30)12-9-17/h2-16,33H,1H3,(H,31,34)/f/h31H
InChI_3D	1S/C29H20FNO5/c1-35-23-7-3-5-20(15-23)29(34)31-22-6-2-4-19(14-22)28-27(33)26(32)24-13-10-18(16-25(24)36-28)17-8-11-21(30)12-9-17/h2-16,33H,1H3,(H,31,34)
AuxInfo	1/1/N:29,1,2,6,8,9,10,4,5,3,11,12,7,14,15,13,16,17,18,20,24,21,23,19,22,26,27,25,28,36,30,31,34,32,35,33/E:(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d3;d2;s1;s2;d4;s5;;;;s4d5;s3d13s16;s6d14;s7;s8d15;d9s14;s13d19;d10s15;s11d12;s18;s19;d25s26;s20;;s21s28;d26;d28;s22s25;s27;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s34;/rC:5.2134,3.0032,0;10.4212,.9934,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5534,1.4904,0;6.0835,2.4998,0;10.4218,-.0118,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;8.6868,-.0128,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;1.7374,1.0057,0;9.5545,-.52,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;10.4214,-2.0195,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;9.5551,-1.52,0;-3.4791,3.0005,0;5.2131,3.5032,0;10.8537,1.2442,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5531,1.9904,0;6.516,2.7507,0;10.8556,-.2603,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;8.2531,-.2618,0;10.6712,-1.5864,0;10.1717,-2.4527,0;10.8546,-2.2693,0;6.9537,.4939,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5186104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186104.sdf