CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187763 (2529702)

Formula C₂₅H₂₀F₂N₄O₂

MW 446.46

InChIKey QBUYDHQHPITKBU-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

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 3.62

logP 4.51348

PSA 85.23

MR 121.834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.24981

PM7_Total_Energy_ev -5606.74751

PM7_Electronic_Energy_ev -44975.40676

PM7_Dipole_Debye 7.8653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 447.31

PM7_COSMO_Volue_cubic_ang 518.38

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.9367461240310075

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(5-fluoroisoindolin-2-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2Cc3ccc(cc3C2)F)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2c(C1)ccc(c2)F)NC(=O)Nc1ccc(cc1)F

InChI 1/C25H20F2N4O2/c26-20-7-9-22(10-8-20)29-25(33)30-23(11-16-1-3-17(13-28)4-2-16)24(32)31-14-18-5-6-21(27)12-19(18)15-31/h1-10,12,23H,11,14-15H2,(H2,29,30,33)/f/h29-30H

InChI_3D 1S/C25H20F2N4O2/c26-20-7-9-22(10-8-20)29-25(33)30-23(11-16-1-3-17(13-28)4-2-16)24(32)31-14-18-5-6-21(27)12-19(18)15-31/h1-10,12,23H,11,14-15H2,(H2,29,30,33)/t23-/m0/s1

AuxInfo 1/1/N:5,6,2,3,4,9,10,11,7,8,24,12,1,22,23,16,13,14,15,18,19,17,25,20,21,32,33,26,28,29,27,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s12d14;s5d6;s7d8;s10d11;s9d12;;;s14;s15;s16;s20s24;t1;s20s22s23;s17s21;s21s25;d20;d21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:7.2913,-5.7085,0;5.7912,-4.8455,0;7.2937,-3.9779,0;.868,.5079,0;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;.868,-1.5037,0;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;0,-1.0058,0;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;6.5176,4.641,0;-.8653,-1.507,0;5.5419,-5.2789,0;7.7937,-3.9786,0;.868,1.0079,0;4.7886,-3.9765,0;7.0423,-2.6751,0;5.2176,1.8774,0;7.8179,1.8775,0;-.4337,.2487,0;5.2164,3.3819,0;7.8189,3.3821,0;.8677,-2.0037,0;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 CHEMBL5187763;CHEMBL5187767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.sdf

Formula	C₂₅H₂₀F₂N₄O₂
MW	446.46
InChIKey	QBUYDHQHPITKBU-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
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	3.62
logP	4.51348
PSA	85.23
MR	121.834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.24981
PM7_Total_Energy_ev	-5606.74751
PM7_Electronic_Energy_ev	-44975.40676
PM7_Dipole_Debye	7.8653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	447.31
PM7_COSMO_Volue_cubic_ang	518.38
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.9367461240310075
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(5-fluoroisoindolin-2-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2Cc3ccc(cc3C2)F)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2c(C1)ccc(c2)F)NC(=O)Nc1ccc(cc1)F
InChI	1/C25H20F2N4O2/c26-20-7-9-22(10-8-20)29-25(33)30-23(11-16-1-3-17(13-28)4-2-16)24(32)31-14-18-5-6-21(27)12-19(18)15-31/h1-10,12,23H,11,14-15H2,(H2,29,30,33)/f/h29-30H
InChI_3D	1S/C25H20F2N4O2/c26-20-7-9-22(10-8-20)29-25(33)30-23(11-16-1-3-17(13-28)4-2-16)24(32)31-14-18-5-6-21(27)12-19(18)15-31/h1-10,12,23H,11,14-15H2,(H2,29,30,33)/t23-/m0/s1
AuxInfo	1/1/N:5,6,2,3,4,9,10,11,7,8,24,12,1,22,23,16,13,14,15,18,19,17,25,20,21,32,33,26,28,29,27,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s12d14;s5d6;s7d8;s10d11;s9d12;;;s14;s15;s16;s20s24;t1;s20s22s23;s17s21;s21s25;d20;d21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:7.2913,-5.7085,0;5.7912,-4.8455,0;7.2937,-3.9779,0;.868,.5079,0;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;.868,-1.5037,0;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;0,-1.0058,0;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;6.5176,4.641,0;-.8653,-1.507,0;5.5419,-5.2789,0;7.7937,-3.9786,0;.868,1.0079,0;4.7886,-3.9765,0;7.0423,-2.6751,0;5.2176,1.8774,0;7.8179,1.8775,0;-.4337,.2487,0;5.2164,3.3819,0;7.8189,3.3821,0;.8677,-2.0037,0;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	CHEMBL5187763;CHEMBL5187767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187763.sdf