CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191468 (2533798)

Formula C₃₀H₂₇FN₆O₂

MW 522.58

InChIKey BCNMJLRKWYKBBZ-LOXFIDKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.88

logP 6.6066

PSA 104.1

MR 150.156

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.69988

PM7_Total_Energy_ev -6221.29586

PM7_Electronic_Energy_ev -58751.1798

PM7_Dipole_Debye 8.29264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 499.81

PM7_COSMO_Volue_cubic_ang 619.62

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.936824664757193

OPENEYE_Name 1-(4-fluorophenyl)-3-[3-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]propyl]urea

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCCNC(=O)Nc5ccc(cc5)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)NCCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1

InChI 1/C30H27FN6O2/c31-23-10-12-24(13-11-23)35-30(39)34-16-5-15-32-28-19-21(14-17-33-28)27-20-37(25-7-2-1-3-8-25)36-29(27)22-6-4-9-26(38)18-22/h1-4,6-14,17-20,38H,5,15-16H2,(H,32,33)(H2,34,35,39)/f/h32,34-35H

InChI_3D 1S/C30H27FN6O2/c31-23-10-12-24(13-11-23)35-30(39)34-16-5-15-32-28-19-21(14-17-33-28)27-20-37(25-7-2-1-3-8-25)36-29(27)22-6-4-9-26(38)18-22/h1-4,6-14,17-20,38H,5,15-16H2,(H,32,33)(H2,34,35,39)

AuxInfo 1/1/N:1,2,3,4,28,5,6,7,10,11,12,8,9,13,29,30,16,14,15,17,19,18,24,22,21,23,20,26,25,27,39,35,31,36,34,32,33,38,37/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;s28;s28;s16d26;d25;s17s21s32;s22s27;s26s29;s27s30;d27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s34;s35;s36;s38;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.6284,.2479,0;2.6793,-.0669,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;-.8454,7.5053,0;.0265,9.0052,0;4.3776,-.4224,0;-1.7145,8.0104,0;-.8425,9.5104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-1.0889,-3.3516,0;.0207,8.0052,0;4.1775,-1.4074,0;-1.7174,9.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8823,6.5027,0;1.7409,4.0001,0;1.7379,3.0001,0;1.7438,5.0001,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8852,7.5027,0;1.735,2.0001,0;1.7468,6.0001,0;.0148,6.0052,0;4.9228,-2.0742,0;-2.582,9.5181,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.7301,.7374,0;2.3066,.2665,0;-2.2938,-2.7961,0;-.1884,-4.326,0;-.8462,7.0053,0;.4606,9.2533,0;4.8522,-.2649,0;-2.1475,7.7604,0;-.8396,10.0104,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.285,-1.4353,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2439,5.0016,0;2.2438,4.9987,0;1.319,7.7514,0;2.1673,1.7489,0;2.1805,6.2488,0;5.3978,-1.9181,0;

Duplicates CHEMBL5191468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.sdf

Formula	C₃₀H₂₇FN₆O₂
MW	522.58
InChIKey	BCNMJLRKWYKBBZ-LOXFIDKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.88
logP	6.6066
PSA	104.1
MR	150.156
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.69988
PM7_Total_Energy_ev	-6221.29586
PM7_Electronic_Energy_ev	-58751.1798
PM7_Dipole_Debye	8.29264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	499.81
PM7_COSMO_Volue_cubic_ang	619.62
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.936824664757193
OPENEYE_Name	1-(4-fluorophenyl)-3-[3-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]propyl]urea
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCCNC(=O)Nc5ccc(cc5)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)NCCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1
InChI	1/C30H27FN6O2/c31-23-10-12-24(13-11-23)35-30(39)34-16-5-15-32-28-19-21(14-17-33-28)27-20-37(25-7-2-1-3-8-25)36-29(27)22-6-4-9-26(38)18-22/h1-4,6-14,17-20,38H,5,15-16H2,(H,32,33)(H2,34,35,39)/f/h32,34-35H
InChI_3D	1S/C30H27FN6O2/c31-23-10-12-24(13-11-23)35-30(39)34-16-5-15-32-28-19-21(14-17-33-28)27-20-37(25-7-2-1-3-8-25)36-29(27)22-6-4-9-26(38)18-22/h1-4,6-14,17-20,38H,5,15-16H2,(H,32,33)(H2,34,35,39)
AuxInfo	1/1/N:1,2,3,4,28,5,6,7,10,11,12,8,9,13,29,30,16,14,15,17,19,18,24,22,21,23,20,26,25,27,39,35,31,36,34,32,33,38,37/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;s28;s28;s16d26;d25;s17s21s32;s22s27;s26s29;s27s30;d27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s34;s35;s36;s38;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.6284,.2479,0;2.6793,-.0669,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;-.8454,7.5053,0;.0265,9.0052,0;4.3776,-.4224,0;-1.7145,8.0104,0;-.8425,9.5104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-1.0889,-3.3516,0;.0207,8.0052,0;4.1775,-1.4074,0;-1.7174,9.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8823,6.5027,0;1.7409,4.0001,0;1.7379,3.0001,0;1.7438,5.0001,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8852,7.5027,0;1.735,2.0001,0;1.7468,6.0001,0;.0148,6.0052,0;4.9228,-2.0742,0;-2.582,9.5181,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.7301,.7374,0;2.3066,.2665,0;-2.2938,-2.7961,0;-.1884,-4.326,0;-.8462,7.0053,0;.4606,9.2533,0;4.8522,-.2649,0;-2.1475,7.7604,0;-.8396,10.0104,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.285,-1.4353,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2439,5.0016,0;2.2438,4.9987,0;1.319,7.7514,0;2.1673,1.7489,0;2.1805,6.2488,0;5.3978,-1.9181,0;
Duplicates	CHEMBL5191468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191468.sdf