CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185526 (2527313)

Formula C₂₆H₂₇FN₄O₄

MW 478.52

InChIKey YXWNAJLLVAFVPG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.5455

PSA 105.92

MR 134.721

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.35017

PM7_Total_Energy_ev -5948.57427

PM7_Electronic_Energy_ev -53851.48787

PM7_Dipole_Debye 5.25858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 457.97

PM7_COSMO_Volue_cubic_ang 564.06

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.6024965333333334

OPENEYE_Name ~{N}-(2-aminophenyl)-5-[[(5-fluoro-2-morpholino-benzoyl)amino]methyl]-2-methoxy-benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2cc(ccc2OC)CNC(=O)c3cc(ccc3N4CCOCC4)F

Canonical_SMILES COc1ccc(cc1C(=O)Nc1ccccc1N)CNC(=O)c1cc(F)ccc1N1CCOCC1

InChI 1/C26H27FN4O4/c1-34-24-9-6-17(14-20(24)26(33)30-22-5-3-2-4-21(22)28)16-29-25(32)19-15-18(27)7-8-23(19)31-10-12-35-13-11-31/h2-9,14-15H,10-13,16,28H2,1H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C26H27FN4O4/c1-34-24-9-6-17(14-20(24)26(33)30-22-5-3-2-4-21(22)28)16-29-25(32)19-15-18(27)7-8-23(19)31-10-12-35-13-11-31/h2-9,14-15H,10-13,16,28H2,1H3,(H,29,32)(H,30,33)

AuxInfo 1/1/N:25,1,2,5,6,3,8,4,7,21,22,23,24,9,10,26,13,18,12,11,15,16,14,17,20,19,35,28,30,29,27,32,31,34,33/E:(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s9;s10;s3d9;s4d12;d5;d6s15;s7d11;s8d10;s11;s12;;;s21;s22;;s13;s14s21s22;s15;s16s19;s20s26;d19;d20;s23s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s28;s28;s29;s30;/rC:11.9186,-2.1231,0;11.0533,-2.6244,0;5.8423,.386,0;0,-1.995,0;11.923,-1.1231,0;10.1835,-2.1205,0;6.7121,.8899,0;0,-3.0002,0;6.7119,-1.1153,0;1.735,-3.0002,0;7.5817,-.6114,0;1.735,-1.995,0;5.8466,-.614,0;.8675,-1.4975,0;11.0532,-.6192,0;10.1791,-1.1153,0;7.5862,.3937,0;.8675,-3.5079,0;8.447,-1.1127,0;3.2493,-1.1178,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;4.9813,-1.1153,0;.8675,-.4975,0;11.0577,.3808,0;9.3138,-.614,0;4.116,-1.6165,0;8.4455,-2.1127,0;3.2478,-.1178,0;.8675,1.5129,0;8.4515,.895,0;.8675,-4.5079,0;12.3513,-2.3738,0;11.0532,-3.1244,0;5.4085,.6347,0;-.4326,-1.7444,0;12.3568,-.8744,0;9.7508,-2.3711,0;6.7099,1.3899,0;-.4337,-3.2489,0;6.7119,-1.6153,0;2.1688,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;4.7307,-.6826,0;5.232,-1.5479,0;10.6258,.6327,0;11.4918,.6288,0;9.3145,-.114,0;4.1168,-2.1165,0;

Duplicates CHEMBL5185526

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.sdf

Formula	C₂₆H₂₇FN₄O₄
MW	478.52
InChIKey	YXWNAJLLVAFVPG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.5455
PSA	105.92
MR	134.721
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.35017
PM7_Total_Energy_ev	-5948.57427
PM7_Electronic_Energy_ev	-53851.48787
PM7_Dipole_Debye	5.25858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	457.97
PM7_COSMO_Volue_cubic_ang	564.06
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.6024965333333334
OPENEYE_Name	~{N}-(2-aminophenyl)-5-[[(5-fluoro-2-morpholino-benzoyl)amino]methyl]-2-methoxy-benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2cc(ccc2OC)CNC(=O)c3cc(ccc3N4CCOCC4)F
Canonical_SMILES	COc1ccc(cc1C(=O)Nc1ccccc1N)CNC(=O)c1cc(F)ccc1N1CCOCC1
InChI	1/C26H27FN4O4/c1-34-24-9-6-17(14-20(24)26(33)30-22-5-3-2-4-21(22)28)16-29-25(32)19-15-18(27)7-8-23(19)31-10-12-35-13-11-31/h2-9,14-15H,10-13,16,28H2,1H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C26H27FN4O4/c1-34-24-9-6-17(14-20(24)26(33)30-22-5-3-2-4-21(22)28)16-29-25(32)19-15-18(27)7-8-23(19)31-10-12-35-13-11-31/h2-9,14-15H,10-13,16,28H2,1H3,(H,29,32)(H,30,33)
AuxInfo	1/1/N:25,1,2,5,6,3,8,4,7,21,22,23,24,9,10,26,13,18,12,11,15,16,14,17,20,19,35,28,30,29,27,32,31,34,33/E:(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s9;s10;s3d9;s4d12;d5;d6s15;s7d11;s8d10;s11;s12;;;s21;s22;;s13;s14s21s22;s15;s16s19;s20s26;d19;d20;s23s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s28;s28;s29;s30;/rC:11.9186,-2.1231,0;11.0533,-2.6244,0;5.8423,.386,0;0,-1.995,0;11.923,-1.1231,0;10.1835,-2.1205,0;6.7121,.8899,0;0,-3.0002,0;6.7119,-1.1153,0;1.735,-3.0002,0;7.5817,-.6114,0;1.735,-1.995,0;5.8466,-.614,0;.8675,-1.4975,0;11.0532,-.6192,0;10.1791,-1.1153,0;7.5862,.3937,0;.8675,-3.5079,0;8.447,-1.1127,0;3.2493,-1.1178,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;4.9813,-1.1153,0;.8675,-.4975,0;11.0577,.3808,0;9.3138,-.614,0;4.116,-1.6165,0;8.4455,-2.1127,0;3.2478,-.1178,0;.8675,1.5129,0;8.4515,.895,0;.8675,-4.5079,0;12.3513,-2.3738,0;11.0532,-3.1244,0;5.4085,.6347,0;-.4326,-1.7444,0;12.3568,-.8744,0;9.7508,-2.3711,0;6.7099,1.3899,0;-.4337,-3.2489,0;6.7119,-1.6153,0;2.1688,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;4.7307,-.6826,0;5.232,-1.5479,0;10.6258,.6327,0;11.4918,.6288,0;9.3145,-.114,0;4.1168,-2.1165,0;
Duplicates	CHEMBL5185526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185526.sdf