CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193849 (2536400)

Formula C₂₆H₂₃BrFN₃O₂

MW 508.39

InChIKey ARXRHXYOFUPAEA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

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 1

XLogP3 0

XLogP 4.92

logP 6.2208

PSA 75.43

MR 136.229

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.78016

PM7_Total_Energy_ev -5340.9777

PM7_Electronic_Energy_ev -43595.94485

PM7_Dipole_Debye 5.99962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 472.63

PM7_COSMO_Volue_cubic_ang 547.49

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.7543931397574983

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)F)CN3C(=O)C(=Cc4ccc(cc4)Br)CCC3

Canonical_SMILES Brc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F

InChI 1/C26H23BrFN3O2/c27-21-9-5-17(6-10-21)14-20-2-1-13-31(26(20)33)16-18-3-7-19(8-4-18)25(32)30-24-12-11-22(28)15-23(24)29/h3-12,14-15H,1-2,13,16,29H2,(H,30,32)/f/h30H

InChI_3D 1S/C26H23BrFN3O2/c27-21-9-5-17(6-10-21)14-20-2-1-13-31(26(20)33)16-18-3-7-19(8-4-18)25(32)30-24-12-11-22(28)15-23(24)29/h3-12,14-15H,1-2,13,16,29H2,(H,30,32)/b20-14+

AuxInfo 1/1/N:24,23,5,6,3,4,1,2,9,10,8,7,25,21,11,26,12,14,13,19,18,17,16,15,22,20,33,32,28,29,27,31,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;s3d4;s1d2;s5d6;s7;s11d15;s8d11;s9d10;;s19;s12w19;s13;s19;s23;s24;s14;s20s25s26;s16;s15s22;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.597,-2.2525,0;-.862,-2.25,0;.8675,4.5181,0;-.8675,4.5181,0;.0015,9.0183,0;.0015,10.0235,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7335,10.0235,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-.866,8.5208,0;-1.7335,9.0183,0;-.866,10.5312,0;-1.7273,-3.7642,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;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;-1.7259,-4.7642,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4341,8.7677,0;.4352,10.2722,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-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;.5,3.0104,0;-.5,3.0104,0;-3.6812,8.3905,0;-3.2471,7.6411,0;-1.299,7.2708,0;

Duplicates CHEMBL5193849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.sdf

Formula	C₂₆H₂₃BrFN₃O₂
MW	508.39
InChIKey	ARXRHXYOFUPAEA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
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	1
XLogP3	0
XLogP	4.92
logP	6.2208
PSA	75.43
MR	136.229
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.78016
PM7_Total_Energy_ev	-5340.9777
PM7_Electronic_Energy_ev	-43595.94485
PM7_Dipole_Debye	5.99962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	472.63
PM7_COSMO_Volue_cubic_ang	547.49
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.7543931397574983
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[(3~{E})-3-[(4-bromophenyl)methylene]-2-oxo-1-piperidyl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)F)CN3C(=O)C(=Cc4ccc(cc4)Br)CCC3
Canonical_SMILES	Brc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F
InChI	1/C26H23BrFN3O2/c27-21-9-5-17(6-10-21)14-20-2-1-13-31(26(20)33)16-18-3-7-19(8-4-18)25(32)30-24-12-11-22(28)15-23(24)29/h3-12,14-15H,1-2,13,16,29H2,(H,30,32)/f/h30H
InChI_3D	1S/C26H23BrFN3O2/c27-21-9-5-17(6-10-21)14-20-2-1-13-31(26(20)33)16-18-3-7-19(8-4-18)25(32)30-24-12-11-22(28)15-23(24)29/h3-12,14-15H,1-2,13,16,29H2,(H,30,32)/b20-14+
AuxInfo	1/1/N:24,23,5,6,3,4,1,2,9,10,8,7,25,21,11,26,12,14,13,19,18,17,16,15,22,20,33,32,28,29,27,31,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;s3d4;s1d2;s5d6;s7;s11d15;s8d11;s9d10;;s19;s12w19;s13;s19;s23;s24;s14;s20s25s26;s16;s15s22;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.597,-2.2525,0;-.862,-2.25,0;.8675,4.5181,0;-.8675,4.5181,0;.0015,9.0183,0;.0015,10.0235,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7335,10.0235,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-.866,8.5208,0;-1.7335,9.0183,0;-.866,10.5312,0;-1.7273,-3.7642,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;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;-1.7259,-4.7642,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4341,8.7677,0;.4352,10.2722,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-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;.5,3.0104,0;-.5,3.0104,0;-3.6812,8.3905,0;-3.2471,7.6411,0;-1.299,7.2708,0;
Duplicates	CHEMBL5193849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193849.sdf