CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185921 (2527740)

Formula C₂₅H₂₁FN₄O₂

MW 428.47

InChIKey QCKGAEKQACBALR-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.37438

PSA 85.23

MR 121.876

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.04998

PM7_Total_Energy_ev -5154.56497

PM7_Electronic_Energy_ev -42515.08628

PM7_Dipole_Debye 8.36227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 439.46

PM7_COSMO_Volue_cubic_ang 508.99

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.8593782934493595

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-isoindolin-2-yl-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2Cc3ccccc3C2)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2c(C1)cccc2)NC(=O)Nc1ccc(cc1)F

InChI 1/C25H21FN4O2/c26-21-9-11-22(12-10-21)28-25(32)29-23(13-17-5-7-18(14-27)8-6-17)24(31)30-15-19-3-1-2-4-20(19)16-30/h1-12,23H,13,15-16H2,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C25H21FN4O2/c26-21-9-11-22(12-10-21)28-25(32)29-23(13-17-5-7-18(14-27)8-6-17)24(31)30-15-19-3-1-2-4-20(19)16-30/h1-12,23H,13,15-16H2,(H2,28,29,32)/t23-/m0/s1

AuxInfo 1/1/N:2,3,6,7,8,9,4,5,12,13,10,11,24,1,22,23,17,14,15,16,19,18,25,20,21,32,26,28,29,27,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;d10;s11;s1s4d5;d6;d7s15;s8d9;s10d11;s12d13;;;s15;s16;s17;s20s24;t1;s20s22s23;s18s21;s21s25;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:7.2913,-5.7085,0;;0,-1.0058,0;5.7912,-4.8455,0;7.2937,-3.9779,0;.868,.5079,0;.868,-1.5037,0;5.2886,-3.975,0;6.7911,-3.1074,0;5.6502,2.128,0;7.3852,2.1281,0;5.6501,3.1332,0;7.3851,3.1333,0;6.7913,-4.8425,0;1.736,0,0;1.736,-1.0071,0;5.786,-3.1015,0;6.5177,1.6306,0;6.5176,3.641,0;4.2858,-.5035,0;5.6518,.1305,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-2.2355,0;4.7859,-1.3695,0;7.7914,-6.5745,0;3.2858,-.5036,0;6.5178,.6306,0;5.6518,-.8695,0;4.7857,.3625,0;4.7857,.6305,0;6.5175,4.641,0;-.4337,.2487,0;-.4327,-1.2564,0;5.5419,-5.2789,0;7.7937,-3.9786,0;.868,1.0079,0;.8677,-2.0037,0;4.7886,-3.9765,0;7.0423,-2.6751,0;5.2176,1.8774,0;7.8179,1.8775,0;5.2164,3.3819,0;7.8189,3.3821,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;4.8529,-2.4856,0;5.7189,-1.9855,0;4.3529,-1.6196,0;6.9508,.3806,0;6.0849,-1.1195,0;

Duplicates CHEMBL5185921;CHEMBL5208434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.sdf

Formula	C₂₅H₂₁FN₄O₂
MW	428.47
InChIKey	QCKGAEKQACBALR-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.37438
PSA	85.23
MR	121.876
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.04998
PM7_Total_Energy_ev	-5154.56497
PM7_Electronic_Energy_ev	-42515.08628
PM7_Dipole_Debye	8.36227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	439.46
PM7_COSMO_Volue_cubic_ang	508.99
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.8593782934493595
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-isoindolin-2-yl-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2Cc3ccccc3C2)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2c(C1)cccc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C25H21FN4O2/c26-21-9-11-22(12-10-21)28-25(32)29-23(13-17-5-7-18(14-27)8-6-17)24(31)30-15-19-3-1-2-4-20(19)16-30/h1-12,23H,13,15-16H2,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C25H21FN4O2/c26-21-9-11-22(12-10-21)28-25(32)29-23(13-17-5-7-18(14-27)8-6-17)24(31)30-15-19-3-1-2-4-20(19)16-30/h1-12,23H,13,15-16H2,(H2,28,29,32)/t23-/m0/s1
AuxInfo	1/1/N:2,3,6,7,8,9,4,5,12,13,10,11,24,1,22,23,17,14,15,16,19,18,25,20,21,32,26,28,29,27,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(19,20)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;d10;s11;s1s4d5;d6;d7s15;s8d9;s10d11;s12d13;;;s15;s16;s17;s20s24;t1;s20s22s23;s18s21;s21s25;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:7.2913,-5.7085,0;;0,-1.0058,0;5.7912,-4.8455,0;7.2937,-3.9779,0;.868,.5079,0;.868,-1.5037,0;5.2886,-3.975,0;6.7911,-3.1074,0;5.6502,2.128,0;7.3852,2.1281,0;5.6501,3.1332,0;7.3851,3.1333,0;6.7913,-4.8425,0;1.736,0,0;1.736,-1.0071,0;5.786,-3.1015,0;6.5177,1.6306,0;6.5176,3.641,0;4.2858,-.5035,0;5.6518,.1305,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-2.2355,0;4.7859,-1.3695,0;7.7914,-6.5745,0;3.2858,-.5036,0;6.5178,.6306,0;5.6518,-.8695,0;4.7857,.3625,0;4.7857,.6305,0;6.5175,4.641,0;-.4337,.2487,0;-.4327,-1.2564,0;5.5419,-5.2789,0;7.7937,-3.9786,0;.868,1.0079,0;.8677,-2.0037,0;4.7886,-3.9765,0;7.0423,-2.6751,0;5.2176,1.8774,0;7.8179,1.8775,0;5.2164,3.3819,0;7.8189,3.3821,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;4.8529,-2.4856,0;5.7189,-1.9855,0;4.3529,-1.6196,0;6.9508,.3806,0;6.0849,-1.1195,0;
Duplicates	CHEMBL5185921;CHEMBL5208434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185921.sdf