CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189396_p0 (2531464)

Formula C₃₁H₃₀ClF₃N₄O₅

MW 631.05

InChIKey JLWMWXPAIGNKLB-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 7.4552

PSA 94.18

MR 164.759

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.71154

PM7_Total_Energy_ev -8096.62298

PM7_Electronic_Energy_ev -69421.18157

PM7_Dipole_Debye 2.75416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 608.71

PM7_COSMO_Volue_cubic_ang 693.96

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.2409130890052356

OPENEYE_Name 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[6-methoxy-2-methyl-7-(2-morpholinoethoxy)-3-quinolyl]oxy]phenyl]urea

SMILES c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc(c(cc4nc3C)OCCN5CCOCC5)OC

Canonical_SMILES COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCCN1CCOCC1)C

InChI 1/C31H30ClF3N4O5/c1-19-27(15-20-16-28(41-2)29(18-26(20)36-19)43-14-11-39-9-12-42-13-10-39)44-23-6-3-21(4-7-23)37-30(40)38-22-5-8-25(32)24(17-22)31(33,34)35/h3-8,15-18H,9-14H2,1-2H3,(H2,37,38,40)/f/h37-38H

InChI_3D 1S/C31H30ClF3N4O5/c1-19-27(15-20-16-28(41-2)29(18-26(20)36-19)43-14-11-39-9-12-42-13-10-39)44-23-6-3-21(4-7-23)37-30(40)38-22-5-8-25(32)24(17-22)31(33,34)35/h3-8,15-18H,9-14H2,1-2H3,(H2,37,38,40)

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,23,24,29,25,26,30,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,31,44,41,42,43,32,34,35,33,36,39,37,40,38/E:(3,4)(6,7)(9,10)(12,13)(33,34,35)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;;;s23;s24;s21;;;s29;s12;s13d21;s23s24s29;s14s22;s15s22;d22;s25s26;s16s18;s17s28;s19s30;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;/rC:3.4579,-3.7701,0;5.1929,-3.7799,0;2.571,-8.2628,0;3.4635,-2.7649,0;5.1985,-2.7747,0;1.6977,-8.7605,0;.8707,-.4993,0;2.6039,-.5053,0;1.712,-6.7554,0;.8707,1.5185,0;1.7371,0,0;.8386,-7.2531,0;1.7414,1.0089,0;4.3226,-4.2725,0;2.5737,-7.2627,0;4.3339,-2.2621,0;;3.4805,-.0073,0;0,1.0089,0;.8271,-8.2581,0;3.4848,1.0014,0;3.4482,-5.7676,0;-3.4553,-1.0014,0;-4.3272,.4986,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;4.3535,1.4968,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;-3.4611,-.0014,0;4.317,-5.2725,0;3.4426,-6.7676,0;2.585,-5.2628,0;-5.1992,-1.0117,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;-.5305,-7.6074,0;.4843,-5.8839,0;-.8848,-6.2383,0;-.0418,-8.7533,0;3.0239,-4.0183,0;5.6241,-4.0329,0;3.003,-8.5146,0;3.0312,-2.5138,0;5.6337,-2.5284,0;1.6964,-9.2605,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7155,-6.2554,0;.8707,2.0185,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7486,-5.5249,0;3.8742,-7.02,0;

Duplicates CHEMBL5189396_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.sdf

Formula	C₃₁H₃₀ClF₃N₄O₅
MW	631.05
InChIKey	JLWMWXPAIGNKLB-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	7.4552
PSA	94.18
MR	164.759
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.71154
PM7_Total_Energy_ev	-8096.62298
PM7_Electronic_Energy_ev	-69421.18157
PM7_Dipole_Debye	2.75416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	608.71
PM7_COSMO_Volue_cubic_ang	693.96
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.2409130890052356
OPENEYE_Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[6-methoxy-2-methyl-7-(2-morpholinoethoxy)-3-quinolyl]oxy]phenyl]urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc(c(cc4nc3C)OCCN5CCOCC5)OC
Canonical_SMILES	COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCCN1CCOCC1)C
InChI	1/C31H30ClF3N4O5/c1-19-27(15-20-16-28(41-2)29(18-26(20)36-19)43-14-11-39-9-12-42-13-10-39)44-23-6-3-21(4-7-23)37-30(40)38-22-5-8-25(32)24(17-22)31(33,34)35/h3-8,15-18H,9-14H2,1-2H3,(H2,37,38,40)/f/h37-38H
InChI_3D	1S/C31H30ClF3N4O5/c1-19-27(15-20-16-28(41-2)29(18-26(20)36-19)43-14-11-39-9-12-42-13-10-39)44-23-6-3-21(4-7-23)37-30(40)38-22-5-8-25(32)24(17-22)31(33,34)35/h3-8,15-18H,9-14H2,1-2H3,(H2,37,38,40)
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,23,24,29,25,26,30,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,31,44,41,42,43,32,34,35,33,36,39,37,40,38/E:(3,4)(6,7)(9,10)(12,13)(33,34,35)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;;;s23;s24;s21;;;s29;s12;s13d21;s23s24s29;s14s22;s15s22;d22;s25s26;s16s18;s17s28;s19s30;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;/rC:3.4579,-3.7701,0;5.1929,-3.7799,0;2.571,-8.2628,0;3.4635,-2.7649,0;5.1985,-2.7747,0;1.6977,-8.7605,0;.8707,-.4993,0;2.6039,-.5053,0;1.712,-6.7554,0;.8707,1.5185,0;1.7371,0,0;.8386,-7.2531,0;1.7414,1.0089,0;4.3226,-4.2725,0;2.5737,-7.2627,0;4.3339,-2.2621,0;;3.4805,-.0073,0;0,1.0089,0;.8271,-8.2581,0;3.4848,1.0014,0;3.4482,-5.7676,0;-3.4553,-1.0014,0;-4.3272,.4986,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;4.3535,1.4968,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;-3.4611,-.0014,0;4.317,-5.2725,0;3.4426,-6.7676,0;2.585,-5.2628,0;-5.1992,-1.0117,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;-.5305,-7.6074,0;.4843,-5.8839,0;-.8848,-6.2383,0;-.0418,-8.7533,0;3.0239,-4.0183,0;5.6241,-4.0329,0;3.003,-8.5146,0;3.0312,-2.5138,0;5.6337,-2.5284,0;1.6964,-9.2605,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7155,-6.2554,0;.8707,2.0185,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7486,-5.5249,0;3.8742,-7.02,0;
Duplicates	CHEMBL5189396_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189396_p0.sdf