CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190777 (2533035)

Formula C₃₁H₂₄F₆N₆O₂

MW 626.57

InChIKey XYJHOOBOWOGYAJ-ZTVOATTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

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 2

XLogP3 0

XLogP 6.06

logP 8.115

PSA 104.1

MR 155.395

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.47889

PM7_Total_Energy_ev -8633.03225

PM7_Electronic_Energy_ev -81763.2844

PM7_Dipole_Debye 4.40712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 522.24

PM7_COSMO_Volue_cubic_ang 695.89

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 3.282140248991515

OPENEYE_Name 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]ethyl]urea

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCNC(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1

InChI 1/C31H24F6N6O2/c32-30(33,34)21-15-22(31(35,36)37)17-23(16-21)41-29(45)40-12-11-39-27-14-19(9-10-38-27)26-18-43(24-6-2-1-3-7-24)42-28(26)20-5-4-8-25(44)13-20/h1-10,13-18,44H,11-12H2,(H,38,39)(H2,40,41,45)/f/h39-41H

InChI_3D 1S/C31H24F6N6O2/c32-30(33,34)21-15-22(31(35,36)37)17-23(16-21)41-29(45)40-12-11-39-27-14-19(9-10-38-27)26-18-43(24-6-2-1-3-7-24)42-28(26)20-5-4-8-25(44)13-20/h1-10,13-18,44H,11-12H2,(H,38,39)(H2,40,41,45)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,28,29,10,11,12,13,14,16,18,17,20,21,23,22,24,19,26,25,27,30,31,40,41,42,43,44,45,32,36,37,35,33,34,39,38/E:(2,3)(6,7)(16,17)(21,22)(30,31)(32,33,34,35,36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;;;d9;;s5d10;s9d11;d16s18;d12s13;s12d14;d6s7;d13s14;d8s10;s17s19;s11;;;s28;s20;s21;s15d26;d25;s16s22s33;s23s27;s26s28;s27s29;d27;s24;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s35;s36;s37;s39;/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;4.3776,-.4224,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-1.7204,8.0156,0;.0147,8.0104,0;-.8572,6.5104,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-.8543,8.5155,0;-1.7262,7.0156,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;-.8528,9.5155,0;-2.5944,6.5194,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8823,6.5027,0;1.735,2.0001,0;1.7438,5.0001,0;.0118,5.0052,0;4.9228,-2.0742,0;-1.8528,9.517,0;.1472,9.514,0;-.8513,10.5155,0;-2.0983,5.6511,0;-3.0906,7.3876,0;-3.4627,6.0232,0;-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;4.8522,-.2649,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-2.1527,8.2668,0;.4478,8.2604,0;-.8601,6.0104,0;-1.3012,1.7514,0;-1.285,-1.4353,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;1.316,6.7514,0;2.1673,1.7489,0;2.1776,5.2489,0;5.3978,-1.9181,0;

Duplicates CHEMBL5190777

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.sdf

Formula	C₃₁H₂₄F₆N₆O₂
MW	626.57
InChIKey	XYJHOOBOWOGYAJ-ZTVOATTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
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	2
XLogP3	0
XLogP	6.06
logP	8.115
PSA	104.1
MR	155.395
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.47889
PM7_Total_Energy_ev	-8633.03225
PM7_Electronic_Energy_ev	-81763.2844
PM7_Dipole_Debye	4.40712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	522.24
PM7_COSMO_Volue_cubic_ang	695.89
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	3.282140248991515
OPENEYE_Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]ethyl]urea
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCNC(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1
InChI	1/C31H24F6N6O2/c32-30(33,34)21-15-22(31(35,36)37)17-23(16-21)41-29(45)40-12-11-39-27-14-19(9-10-38-27)26-18-43(24-6-2-1-3-7-24)42-28(26)20-5-4-8-25(44)13-20/h1-10,13-18,44H,11-12H2,(H,38,39)(H2,40,41,45)/f/h39-41H
InChI_3D	1S/C31H24F6N6O2/c32-30(33,34)21-15-22(31(35,36)37)17-23(16-21)41-29(45)40-12-11-39-27-14-19(9-10-38-27)26-18-43(24-6-2-1-3-7-24)42-28(26)20-5-4-8-25(44)13-20/h1-10,13-18,44H,11-12H2,(H,38,39)(H2,40,41,45)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,28,29,10,11,12,13,14,16,18,17,20,21,23,22,24,19,26,25,27,30,31,40,41,42,43,44,45,32,36,37,35,33,34,39,38/E:(2,3)(6,7)(16,17)(21,22)(30,31)(32,33,34,35,36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;;;d9;;s5d10;s9d11;d16s18;d12s13;s12d14;d6s7;d13s14;d8s10;s17s19;s11;;;s28;s20;s21;s15d26;d25;s16s22s33;s23s27;s26s28;s27s29;d27;s24;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s35;s36;s37;s39;/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;4.3776,-.4224,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-1.7204,8.0156,0;.0147,8.0104,0;-.8572,6.5104,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-.8543,8.5155,0;-1.7262,7.0156,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;-.8528,9.5155,0;-2.5944,6.5194,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8823,6.5027,0;1.735,2.0001,0;1.7438,5.0001,0;.0118,5.0052,0;4.9228,-2.0742,0;-1.8528,9.517,0;.1472,9.514,0;-.8513,10.5155,0;-2.0983,5.6511,0;-3.0906,7.3876,0;-3.4627,6.0232,0;-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;4.8522,-.2649,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-2.1527,8.2668,0;.4478,8.2604,0;-.8601,6.0104,0;-1.3012,1.7514,0;-1.285,-1.4353,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;1.316,6.7514,0;2.1673,1.7489,0;2.1776,5.2489,0;5.3978,-1.9181,0;
Duplicates	CHEMBL5190777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190777.sdf