CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197843 (2540742)

Formula C₂₇H₂₆FN₃O₂

MW 443.52

InChIKey KPGCKLMPBSXLNA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.7667

PSA 75.43

MR 133.495

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.92649

PM7_Total_Energy_ev -5282.1771

PM7_Electronic_Energy_ev -43779.98861

PM7_Dipole_Debye 8.27408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 466.73

PM7_COSMO_Volue_cubic_ang 537.63

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.672543224002034

OPENEYE_Name ~{N}-(2-amino-4-fluoro-phenyl)-4-[[(3~{E})-2-oxo-3-(p-tolylmethylene)-1-piperidyl]methyl]benzamide

SMILES c1cc(ccc1C=C2C(=O)N(CCC2)Cc3ccc(cc3)C(=O)Nc4ccc(cc4N)F)C

Canonical_SMILES Cc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F

InChI 1/C27H26FN3O2/c1-18-4-6-19(7-5-18)15-22-3-2-14-31(27(22)33)17-20-8-10-21(11-9-20)26(32)30-25-13-12-23(28)16-24(25)29/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/f/h30H

InChI_3D 1S/C27H26FN3O2/c1-18-4-6-19(7-5-18)15-22-3-2-14-31(27(22)33)17-20-8-10-21(11-9-20)26(32)30-25-13-12-23(28)16-24(25)29/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/b22-15+

AuxInfo 1/1/N:26,24,23,5,6,1,2,7,8,3,4,10,9,25,21,11,27,14,12,15,13,19,18,17,16,22,20,33,29,30,28,32,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9;s11d16;s10d11;;s19;s12w19;s13;s19;s23;s24;s14;s15;s20s25s27;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;/rC:-2.597,-2.2525,0;-.862,-2.25,0;.8675,5.5233,0;-.8675,5.5233,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;.8675,4.5181,0;-.8675,4.5181,0;.0015,9.0183,0;.0015,10.0235,0;-1.7335,10.0235,0;-1.7303,-1.7538,0;0,6.0208,0;-1.7273,-3.7642,0;0,4.0104,0;-.866,8.5208,0;-1.7335,9.0183,0;-.866,10.5312,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;-1.7259,-4.7642,0;0,3.0104,0;0,2.0104,0;-3.2478,8.1411,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-.866,11.5312,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.029,-3.5071,0;-.4265,-3.5033,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4341,8.7677,0;.4352,10.2722,0;-2.1673,10.2722,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2259,-4.7649,0;-1.2259,-4.7634,0;-1.7252,-5.2642,0;.5,3.0104,0;-.5,3.0104,0;-3.6812,8.3905,0;-3.2471,7.6411,0;-1.299,7.2708,0;

Duplicates CHEMBL5197843

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.sdf

Formula	C₂₇H₂₆FN₃O₂
MW	443.52
InChIKey	KPGCKLMPBSXLNA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.7667
PSA	75.43
MR	133.495
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.92649
PM7_Total_Energy_ev	-5282.1771
PM7_Electronic_Energy_ev	-43779.98861
PM7_Dipole_Debye	8.27408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	466.73
PM7_COSMO_Volue_cubic_ang	537.63
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.672543224002034
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[(3~{E})-2-oxo-3-(p-tolylmethylene)-1-piperidyl]methyl]benzamide
SMILES	c1cc(ccc1C=C2C(=O)N(CCC2)Cc3ccc(cc3)C(=O)Nc4ccc(cc4N)F)C
Canonical_SMILES	Cc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F
InChI	1/C27H26FN3O2/c1-18-4-6-19(7-5-18)15-22-3-2-14-31(27(22)33)17-20-8-10-21(11-9-20)26(32)30-25-13-12-23(28)16-24(25)29/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/f/h30H
InChI_3D	1S/C27H26FN3O2/c1-18-4-6-19(7-5-18)15-22-3-2-14-31(27(22)33)17-20-8-10-21(11-9-20)26(32)30-25-13-12-23(28)16-24(25)29/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/b22-15+
AuxInfo	1/1/N:26,24,23,5,6,1,2,7,8,3,4,10,9,25,21,11,27,14,12,15,13,19,18,17,16,22,20,33,29,30,28,32,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9;s11d16;s10d11;;s19;s12w19;s13;s19;s23;s24;s14;s15;s20s25s27;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;/rC:-2.597,-2.2525,0;-.862,-2.25,0;.8675,5.5233,0;-.8675,5.5233,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;.8675,4.5181,0;-.8675,4.5181,0;.0015,9.0183,0;.0015,10.0235,0;-1.7335,10.0235,0;-1.7303,-1.7538,0;0,6.0208,0;-1.7273,-3.7642,0;0,4.0104,0;-.866,8.5208,0;-1.7335,9.0183,0;-.866,10.5312,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;-1.7259,-4.7642,0;0,3.0104,0;0,2.0104,0;-3.2478,8.1411,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-.866,11.5312,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.029,-3.5071,0;-.4265,-3.5033,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4341,8.7677,0;.4352,10.2722,0;-2.1673,10.2722,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2259,-4.7649,0;-1.2259,-4.7634,0;-1.7252,-5.2642,0;.5,3.0104,0;-.5,3.0104,0;-3.6812,8.3905,0;-3.2471,7.6411,0;-1.299,7.2708,0;
Duplicates	CHEMBL5197843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197843.sdf