CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197628 (2540508)

Formula C₂₉H₁₉F₂NO₄

MW 483.47

InChIKey ZYXYTLGLGOHKOE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 59

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 5.61

logP 6.7445

PSA 79.54

MR 134.475

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.09055

PM7_Total_Energy_ev -6116.14203

PM7_Electronic_Energy_ev -47785.81208

PM7_Dipole_Debye 1.68187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 481.04

PM7_COSMO_Volue_cubic_ang 531.31

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.4915349941837923

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

SMILES c1cc(cc(c1)NC(=O)c2ccc(c(c2)C)F)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(c(c1)C)F

InChI 1/C29H19F2NO4/c1-16-13-20(8-12-24(16)31)29(35)32-22-4-2-3-19(14-22)28-27(34)26(33)23-11-7-18(15-25(23)36-28)17-5-9-21(30)10-6-17/h2-15,34H,1H3,(H,32,35)/f/h32H

InChI_3D 1S/C29H19F2NO4/c1-16-13-20(8-12-24(16)31)29(35)32-22-4-2-3-19(14-22)28-27(34)26(33)23-11-7-18(15-25(23)36-28)17-5-9-21(30)10-6-17/h2-15,34H,1H3,(H,32,35)

AuxInfo 1/1/N:29,1,5,8,3,4,2,7,9,10,6,11,14,13,12,20,15,16,17,19,23,21,18,24,22,26,27,25,28,35,36,30,31,34,32,33/E:(5,6)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1;d3;s4;d7;;;;s3d4;s2d12s15;s5d13;s6;s7d14;s14;d8s13;s12d18;s9d10;s11d20;s17;s18;d25s26;s19;s20;s21s28;d26;d28;s22s25;s27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s34;/rC:6.0796,1.4948,0;;-1.7306,.998,0;-.8676,2.5031,0;5.2102,1.0006,0;.868,-.4978,0;6.9627,6.0019,0;6.0834,2.5,0;-2.6026,1.498,0;-1.7396,3.0031,0;6.9665,7.0071,0;.868,1.5138,0;4.3484,2.5066,0;5.2277,6.0085,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.0933,5.5077,0;5.2315,7.0137,0;5.2178,3.011,0;1.7374,1.0057,0;-2.6116,2.5031,0;6.1009,7.5181,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3659,7.5144,0;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;6.1047,8.5181,0;6.5113,1.2425,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;5.2083,.5006,0;.8677,-.9978,0;7.3944,5.7496,0;6.5181,2.7471,0;-3.0342,1.2454,0;-1.7397,3.5031,0;7.4012,7.2542,0;.8678,2.0138,0;3.9156,2.7569,0;4.7941,5.7595,0;4.6162,7.9472,0;4.1155,7.0816,0;3.9331,7.7647,0;4.7895,4.2626,0;4.3394,-1.0059,0;

Duplicates CHEMBL5197628

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.sdf

Formula	C₂₉H₁₉F₂NO₄
MW	483.47
InChIKey	ZYXYTLGLGOHKOE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	59
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	5.61
logP	6.7445
PSA	79.54
MR	134.475
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.09055
PM7_Total_Energy_ev	-6116.14203
PM7_Electronic_Energy_ev	-47785.81208
PM7_Dipole_Debye	1.68187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	481.04
PM7_COSMO_Volue_cubic_ang	531.31
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.4915349941837923
OPENEYE_Name	4-fluoro-~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-3-methyl-benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(c(c2)C)F)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(c(c1)C)F
InChI	1/C29H19F2NO4/c1-16-13-20(8-12-24(16)31)29(35)32-22-4-2-3-19(14-22)28-27(34)26(33)23-11-7-18(15-25(23)36-28)17-5-9-21(30)10-6-17/h2-15,34H,1H3,(H,32,35)/f/h32H
InChI_3D	1S/C29H19F2NO4/c1-16-13-20(8-12-24(16)31)29(35)32-22-4-2-3-19(14-22)28-27(34)26(33)23-11-7-18(15-25(23)36-28)17-5-9-21(30)10-6-17/h2-15,34H,1H3,(H,32,35)
AuxInfo	1/1/N:29,1,5,8,3,4,2,7,9,10,6,11,14,13,12,20,15,16,17,19,23,21,18,24,22,26,27,25,28,35,36,30,31,34,32,33/E:(5,6)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1;d3;s4;d7;;;;s3d4;s2d12s15;s5d13;s6;s7d14;s14;d8s13;s12d18;s9d10;s11d20;s17;s18;d25s26;s19;s20;s21s28;d26;d28;s22s25;s27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s34;/rC:6.0796,1.4948,0;;-1.7306,.998,0;-.8676,2.5031,0;5.2102,1.0006,0;.868,-.4978,0;6.9627,6.0019,0;6.0834,2.5,0;-2.6026,1.498,0;-1.7396,3.0031,0;6.9665,7.0071,0;.868,1.5138,0;4.3484,2.5066,0;5.2277,6.0085,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.0933,5.5077,0;5.2315,7.0137,0;5.2178,3.011,0;1.7374,1.0057,0;-2.6116,2.5031,0;6.1009,7.5181,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0895,4.5077,0;4.3659,7.5144,0;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;6.1047,8.5181,0;6.5113,1.2425,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;5.2083,.5006,0;.8677,-.9978,0;7.3944,5.7496,0;6.5181,2.7471,0;-3.0342,1.2454,0;-1.7397,3.5031,0;7.4012,7.2542,0;.8678,2.0138,0;3.9156,2.7569,0;4.7941,5.7595,0;4.6162,7.9472,0;4.1155,7.0816,0;3.9331,7.7647,0;4.7895,4.2626,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5197628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197628.sdf