CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185982 (2527801)

Formula C₂₅H₂₀F₂N₄O₂

MW 446.46

InChIKey ZGAJUIGSHSAQMZ-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 3.65

logP 4.68748

PSA 85.23

MR 122.392

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.7873

PM7_Total_Energy_ev -5606.84255

PM7_Electronic_Energy_ev -45333.01303

PM7_Dipole_Debye 6.0664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 444.05

PM7_COSMO_Volue_cubic_ang 511.99

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.9846617754062574

OPENEYE_Name 1-[(1~{R})-1-[(4-cyanophenyl)methyl]-2-(6-fluoroindolin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2c3cc(ccc3CC2)F)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@H](C(=O)N1CCc2c1cc(F)cc2)NC(=O)Nc1ccc(cc1)F

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

InChI_3D 1S/C25H20F2N4O2/c26-19-7-9-21(10-8-19)29-25(33)30-22(13-16-1-3-17(15-28)4-2-16)24(32)31-12-11-18-5-6-20(27)14-23(18)31/h1-10,14,22H,11-13H2,(H2,29,30,33)/t22-/m1/s1

AuxInfo 1/1/N:5,6,2,3,4,9,10,11,7,8,22,23,24,12,1,15,13,14,18,19,17,25,16,20,21,32,33,26,28,29,27,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s5d6;s12d14;s7d8;s10d11;s9d12;;;s14;s22;s15;s20s24;t1;s16s20s23;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:8.8818,3.5177,0;7.5974,2.3578,0;7.2367,4.0548,0;.868,-.4978,0;6.6142,2.1488,0;6.2535,3.8458,0;.9218,4.3789,0;1.4579,6.029,0;;-.0342,4.6895,0;.5019,6.3396,0;.868,1.5138,0;7.9037,3.3097,0;1.736,-.0012,0;5.9372,2.8917,0;1.736,1.0058,0;1.663,5.0502,0;-.249,5.6714,0;0,1.0058,0;3.0028,2.268,0;2.822,3.763,0;2.6938,-.3125,0;3.2858,.5023,0;4.9591,2.6838,0;3.9809,2.4759,0;9.86,3.7256,0;2.6938,1.3169,0;2.614,4.7412,0;3.773,3.454,0;2.3337,3.0111,0;2.0788,3.0939,0;-1.2001,5.9804,0;-.8675,1.5032,0;7.9326,1.9867,0;7.3919,4.5301,0;.8677,-.9978,0;6.4611,1.6728,0;5.92,4.2184,0;1.0264,3.8899,0;1.8299,6.363,0;-.4327,-.2506,0;-.4048,4.3538,0;.3994,6.8289,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.0631,2.1947,0;4.8551,3.1729,0;4.0849,1.9868,0;2.9856,5.0757,0;4.1446,3.7886,0;

Duplicates CHEMBL5185982;CHEMBL5207056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.sdf

Formula	C₂₅H₂₀F₂N₄O₂
MW	446.46
InChIKey	ZGAJUIGSHSAQMZ-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	3.65
logP	4.68748
PSA	85.23
MR	122.392
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.7873
PM7_Total_Energy_ev	-5606.84255
PM7_Electronic_Energy_ev	-45333.01303
PM7_Dipole_Debye	6.0664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	444.05
PM7_COSMO_Volue_cubic_ang	511.99
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.9846617754062574
OPENEYE_Name	1-[(1~{R})-1-[(4-cyanophenyl)methyl]-2-(6-fluoroindolin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2c3cc(ccc3CC2)F)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@H](C(=O)N1CCc2c1cc(F)cc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C25H20F2N4O2/c26-19-7-9-21(10-8-19)29-25(33)30-22(13-16-1-3-17(15-28)4-2-16)24(32)31-12-11-18-5-6-20(27)14-23(18)31/h1-10,14,22H,11-13H2,(H2,29,30,33)/f/h29-30H
InChI_3D	1S/C25H20F2N4O2/c26-19-7-9-21(10-8-19)29-25(33)30-22(13-16-1-3-17(15-28)4-2-16)24(32)31-12-11-18-5-6-20(27)14-23(18)31/h1-10,14,22H,11-13H2,(H2,29,30,33)/t22-/m1/s1
AuxInfo	1/1/N:5,6,2,3,4,9,10,11,7,8,22,23,24,12,1,15,13,14,18,19,17,25,16,20,21,32,33,26,28,29,27,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s5d6;s12d14;s7d8;s10d11;s9d12;;;s14;s22;s15;s20s24;t1;s16s20s23;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:8.8818,3.5177,0;7.5974,2.3578,0;7.2367,4.0548,0;.868,-.4978,0;6.6142,2.1488,0;6.2535,3.8458,0;.9218,4.3789,0;1.4579,6.029,0;;-.0342,4.6895,0;.5019,6.3396,0;.868,1.5138,0;7.9037,3.3097,0;1.736,-.0012,0;5.9372,2.8917,0;1.736,1.0058,0;1.663,5.0502,0;-.249,5.6714,0;0,1.0058,0;3.0028,2.268,0;2.822,3.763,0;2.6938,-.3125,0;3.2858,.5023,0;4.9591,2.6838,0;3.9809,2.4759,0;9.86,3.7256,0;2.6938,1.3169,0;2.614,4.7412,0;3.773,3.454,0;2.3337,3.0111,0;2.0788,3.0939,0;-1.2001,5.9804,0;-.8675,1.5032,0;7.9326,1.9867,0;7.3919,4.5301,0;.8677,-.9978,0;6.4611,1.6728,0;5.92,4.2184,0;1.0264,3.8899,0;1.8299,6.363,0;-.4327,-.2506,0;-.4048,4.3538,0;.3994,6.8289,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.0631,2.1947,0;4.8551,3.1729,0;4.0849,1.9868,0;2.9856,5.0757,0;4.1446,3.7886,0;
Duplicates	CHEMBL5185982;CHEMBL5207056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185982.sdf