CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190930 (2533195)

Formula C₃₀H₂₄ClF₃N₆O₂

MW 593.01

InChIKey HLWFBXQPNMBWJJ-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

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 5.77

logP 7.7496

PSA 104.1

MR 155.403

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.07212

PM7_Total_Energy_ev -7379.62209

PM7_Electronic_Energy_ev -71155.81949

PM7_Dipole_Debye 5.64224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 495.98

PM7_COSMO_Volue_cubic_ang 672.65

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 2.9944960424841023

OPENEYE_Name 1-[4-chloro-3-(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)Nc5ccc(c(c5)C(F)(F)F)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1

InChI 1/C30H24ClF3N6O2/c31-26-10-9-21(17-25(26)30(32,33)34)38-29(42)37-14-13-36-27-16-19(11-12-35-27)24-18-40(22-6-2-1-3-7-22)39-28(24)20-5-4-8-23(41)15-20/h1-12,15-18,41H,13-14H2,(H,35,36)(H2,37,38,42)/f/h36-38H

InChI_3D 1S/C30H24ClF3N6O2/c31-26-10-9-21(17-25(26)30(32,33)34)38-29(42)37-14-13-36-27-16-19(11-12-35-27)24-18-40(22-6-2-1-3-7-22)39-28(24)20-5-4-8-23(41)15-20/h1-12,15-18,41H,13-14H2,(H,35,36)(H2,37,38,42)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,15,28,29,12,13,14,16,18,17,22,21,23,19,20,24,26,25,27,30,42,39,40,41,31,35,36,34,32,33,38,37/E:(2,3)(6,7)(32,33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;;;;;d11;;s5d12;s11d13;d16s18;s14;d6s7;s8d14;d9s12;s10d20;s17s19;s13;;;s28;s20;s15d26;d25;s16s21s32;s22s27;s26s28;s27s29;d27;s23;s30;s30;s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;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;-.8484,6.5053,0;4.3776,-.4224,0;-1.7174,7.0104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;.0236,8.0052,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-.8455,8.5104,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;-1.7204,8.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;-.8396,9.5104,0;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;-1.8396,9.5163,0;.1604,9.5045,0;-.8337,10.5104,0;-2.5849,8.5181,0;-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;-.8491,6.0053,0;4.8522,-.2649,0;-2.1504,6.7604,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;.4577,8.2533,0;-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 CHEMBL5190930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.sdf

Formula	C₃₀H₂₄ClF₃N₆O₂
MW	593.01
InChIKey	HLWFBXQPNMBWJJ-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
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	5.77
logP	7.7496
PSA	104.1
MR	155.403
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.07212
PM7_Total_Energy_ev	-7379.62209
PM7_Electronic_Energy_ev	-71155.81949
PM7_Dipole_Debye	5.64224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	495.98
PM7_COSMO_Volue_cubic_ang	672.65
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	2.9944960424841023
OPENEYE_Name	1-[4-chloro-3-(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)Nc5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1
InChI	1/C30H24ClF3N6O2/c31-26-10-9-21(17-25(26)30(32,33)34)38-29(42)37-14-13-36-27-16-19(11-12-35-27)24-18-40(22-6-2-1-3-7-22)39-28(24)20-5-4-8-23(41)15-20/h1-12,15-18,41H,13-14H2,(H,35,36)(H2,37,38,42)/f/h36-38H
InChI_3D	1S/C30H24ClF3N6O2/c31-26-10-9-21(17-25(26)30(32,33)34)38-29(42)37-14-13-36-27-16-19(11-12-35-27)24-18-40(22-6-2-1-3-7-22)39-28(24)20-5-4-8-23(41)15-20/h1-12,15-18,41H,13-14H2,(H,35,36)(H2,37,38,42)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,15,28,29,12,13,14,16,18,17,22,21,23,19,20,24,26,25,27,30,42,39,40,41,31,35,36,34,32,33,38,37/E:(2,3)(6,7)(32,33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;;;;;d11;;s5d12;s11d13;d16s18;s14;d6s7;s8d14;d9s12;s10d20;s17s19;s13;;;s28;s20;s15d26;d25;s16s21s32;s22s27;s26s28;s27s29;d27;s23;s30;s30;s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;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;-.8484,6.5053,0;4.3776,-.4224,0;-1.7174,7.0104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;.0236,8.0052,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-.8455,8.5104,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;-1.7204,8.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;-.8396,9.5104,0;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;-1.8396,9.5163,0;.1604,9.5045,0;-.8337,10.5104,0;-2.5849,8.5181,0;-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;-.8491,6.0053,0;4.8522,-.2649,0;-2.1504,6.7604,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;.4577,8.2533,0;-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	CHEMBL5190930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190930.sdf