CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193925_p0 (2536482)

Formula C₃₂H₃₉FN₆O₄

MW 590.7

InChIKey OUQYMPVCXDWPGK-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 6.5088

PSA 102.77

MR 164.833

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.56234

PM7_Total_Energy_ev -7218.8397

PM7_Electronic_Energy_ev -68330.01757

PM7_Dipole_Debye 9.83781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 623.44

PM7_COSMO_Volue_cubic_ang 705.17

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 2.7814284098697737

OPENEYE_Name ~{N}-cyclohexyl-3-[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-4-quinolyl]oxy]-3-fluoro-anilino]-1-methyl-pyrazole-4-carboxamide

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCCN(C)C)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCCN(C)C)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/f/h35-36H

InChI_3D 1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)

AuxInfo 1/1/N:27,28,26,29,20,21,22,30,23,24,1,2,3,7,31,32,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,43,33,36,37,34,38,35,39,41,42,40/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;;s30;s30;s7d11;d18;s8s26s34;s12s18;s19s25;s27s28s31;d19;s13s14;s15s29;s16s32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.0148,6.0089,0;-1.7468,6.0037,0;-.8638,-1.5013,0;-.8734,3.5063,0;-.8764,4.5063,0;-.8705,2.5063,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;-.8793,5.5063,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;.2365,5.5766,0;-.2661,6.4411,0;.4175,6.2602,0;-1.9956,5.57,0;-1.4981,6.4375,0;-2.1806,6.2525,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;7.1431,-3.6448,0;9.1094,-6.3288,0;

Duplicates CHEMBL5193925_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.sdf

Formula	C₃₂H₃₉FN₆O₄
MW	590.7
InChIKey	OUQYMPVCXDWPGK-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	6.5088
PSA	102.77
MR	164.833
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.56234
PM7_Total_Energy_ev	-7218.8397
PM7_Electronic_Energy_ev	-68330.01757
PM7_Dipole_Debye	9.83781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	623.44
PM7_COSMO_Volue_cubic_ang	705.17
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	2.7814284098697737
OPENEYE_Name	~{N}-cyclohexyl-3-[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-4-quinolyl]oxy]-3-fluoro-anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCCN(C)C)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCCN(C)C)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/f/h35-36H
InChI_3D	1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)
AuxInfo	1/1/N:27,28,26,29,20,21,22,30,23,24,1,2,3,7,31,32,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,43,33,36,37,34,38,35,39,41,42,40/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;;s30;s30;s7d11;d18;s8s26s34;s12s18;s19s25;s27s28s31;d19;s13s14;s15s29;s16s32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.0148,6.0089,0;-1.7468,6.0037,0;-.8638,-1.5013,0;-.8734,3.5063,0;-.8764,4.5063,0;-.8705,2.5063,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;-.8793,5.5063,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;.2365,5.5766,0;-.2661,6.4411,0;.4175,6.2602,0;-1.9956,5.57,0;-1.4981,6.4375,0;-2.1806,6.2525,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;7.1431,-3.6448,0;9.1094,-6.3288,0;
Duplicates	CHEMBL5193925_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p0.sdf