CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199443_p0 (2542404)

Formula C₂₉H₂₈ClF₃N₄O₄

MW 589.02

InChIKey KDLRRPIDWIZFMF-QQYWGXKINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 7.7467

PSA 84.95

MR 152.259

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.21894

PM7_Total_Energy_ev -7528.9297

PM7_Electronic_Energy_ev -62760.77524

PM7_Dipole_Debye 3.31704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 577.6

PM7_COSMO_Volue_cubic_ang 655.05

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.2158107574960546

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

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

Canonical_SMILES COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCCN(C)C)C

InChI 1/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/f/h35-36H

InChI_3D 1S/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,27,28,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,29,41,38,39,40,30,31,32,33,34,36,37,35/E:(2,3)(5,6)(8,9)(31,32,33)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;s21;;;;;s27;s12;s13d21;s14s22;s15s22;s24s25s27;d22;s16s18;s17s26;s19s28;s29;s29;s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/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;4.3535,1.4968,0;-3.4582,-1.0014,0;-4.3286,.4961,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;4.317,-5.2725,0;3.4426,-6.7676,0;-3.4611,-.0014,0;2.585,-5.2628,0;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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-2.9582,-.9999,0;-3.9582,-1.0028,0;-3.4567,-1.5013,0;-4.5773,.0623,0;-4.0799,.9298,0;-4.7624,.7448,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.4808,.5715,0;-1.9833,1.436,0;4.7486,-5.5249,0;3.8742,-7.02,0;

Duplicates CHEMBL5199443_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.sdf

Formula	C₂₉H₂₈ClF₃N₄O₄
MW	589.02
InChIKey	KDLRRPIDWIZFMF-QQYWGXKINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	7.7467
PSA	84.95
MR	152.259
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.21894
PM7_Total_Energy_ev	-7528.9297
PM7_Electronic_Energy_ev	-62760.77524
PM7_Dipole_Debye	3.31704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	577.6
PM7_COSMO_Volue_cubic_ang	655.05
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.2158107574960546
OPENEYE_Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[2-(dimethylamino)ethoxy]-6-methoxy-2-methyl-3-quinolyl]oxy]phenyl]urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc(c(cc4nc3C)OCCN(C)C)OC
Canonical_SMILES	COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCCN(C)C)C
InChI	1/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/f/h35-36H
InChI_3D	1S/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,27,28,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,29,41,38,39,40,30,31,32,33,34,36,37,35/E:(2,3)(5,6)(8,9)(31,32,33)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;s21;;;;;s27;s12;s13d21;s14s22;s15s22;s24s25s27;d22;s16s18;s17s26;s19s28;s29;s29;s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/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;4.3535,1.4968,0;-3.4582,-1.0014,0;-4.3286,.4961,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;4.317,-5.2725,0;3.4426,-6.7676,0;-3.4611,-.0014,0;2.585,-5.2628,0;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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-2.9582,-.9999,0;-3.9582,-1.0028,0;-3.4567,-1.5013,0;-4.5773,.0623,0;-4.0799,.9298,0;-4.7624,.7448,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.4808,.5715,0;-1.9833,1.436,0;4.7486,-5.5249,0;3.8742,-7.02,0;
Duplicates	CHEMBL5199443_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p0.sdf