CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188857 (2530870)

Formula C₃₃H₂₇N₅O₃

MW 541.61

InChIKey UULBQMUKTJCSOZ-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 7.02068

PSA 109.16

MR 159.999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.00246

PM7_Total_Energy_ev -6231.81035

PM7_Electronic_Energy_ev -57130.93685

PM7_Dipole_Debye 6.64794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 575.24

PM7_COSMO_Volue_cubic_ang 647.31

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 3.404722287735849

OPENEYE_Name (~{E})-~{N}-[4-(4-benzyloxyanilino)-3-cyano-7-ethoxy-6-quinolyl]-3-(3-pyridyl)prop-2-enamide

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3)OCc4ccccc4)NC(=O)C=Cc5cccnc5)OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/c1cccnc1)Nc1ccc(cc1)OCc1ccccc1)C#N

InChI 1/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/f/h37-38H

InChI_3D 1S/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/b15-10+

AuxInfo 1/1/N:31,33,2,3,4,5,7,8,6,28,9,10,11,12,29,15,13,14,1,17,16,32,20,21,18,23,26,19,22,24,27,30,25,34,35,36,37,38,39,41,40/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;;d9;s10;;;s5;;;s1s16;d13;s6d17;d7s8;d14s19;s9d10;s13;d18s19;s11d12;s14d24;s20;w28;s29;;s21;s31;t1;d15s17;d16s22;s23s25;s24s30;d30;s26s32;s27s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s29;s31;s31;s31;s32;s32;s33;s33;s37;s38;/rC:4.3437,-.5122,0;6.0337,-8.2901,0;6.9039,-7.7975,0;5.1689,-7.7878,0;-3.4561,-5.0089,0;-2.5929,-4.5038,0;6.9095,-6.7923,0;5.1745,-6.7826,0;3.4489,-3.7601,0;4.3248,-2.2624,0;4.3166,-4.2675,0;5.1925,-2.7698,0;.8707,-.4993,0;.8707,1.5185,0;-4.328,-4.5088,0;3.4848,1.0014,0;-3.4649,-3.0037,0;3.4805,-.0073,0;1.7371,0,0;-2.5929,-3.5038,0;6.0449,-6.2798,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1928,-3.775,0;0,1.0089,0;-1.7276,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;6.0504,-5.2798,0;-.8705,2.5063,0;5.2069,-1.017,0;-4.3369,-3.5037,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;.0029,-2,0;6.056,-4.2798,0;-.8675,1.5063,0;6.0309,-8.7901,0;7.3352,-8.0505,0;4.7349,-8.036,0;-3.4539,-5.5089,0;-2.1592,-4.7526,0;7.3446,-6.546,0;4.7422,-6.5315,0;3.0141,-4.007,0;4.3268,-1.7624,0;4.3123,-4.7675,0;5.6261,-2.521,0;.8712,-.9993,0;.8707,2.0185,0;-4.7596,-4.7614,0;3.9191,1.2491,0;-3.4649,-2.5037,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;6.5504,-5.2826,0;5.5504,-5.277,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;

Duplicates CHEMBL5188857

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.sdf

Formula	C₃₃H₂₇N₅O₃
MW	541.61
InChIKey	UULBQMUKTJCSOZ-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	7.02068
PSA	109.16
MR	159.999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.00246
PM7_Total_Energy_ev	-6231.81035
PM7_Electronic_Energy_ev	-57130.93685
PM7_Dipole_Debye	6.64794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	575.24
PM7_COSMO_Volue_cubic_ang	647.31
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	3.404722287735849
OPENEYE_Name	(~{E})-~{N}-[4-(4-benzyloxyanilino)-3-cyano-7-ethoxy-6-quinolyl]-3-(3-pyridyl)prop-2-enamide
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3)OCc4ccccc4)NC(=O)C=Cc5cccnc5)OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/c1cccnc1)Nc1ccc(cc1)OCc1ccccc1)C#N
InChI	1/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/f/h37-38H
InChI_3D	1S/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/b15-10+
AuxInfo	1/1/N:31,33,2,3,4,5,7,8,6,28,9,10,11,12,29,15,13,14,1,17,16,32,20,21,18,23,26,19,22,24,27,30,25,34,35,36,37,38,39,41,40/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;;d9;s10;;;s5;;;s1s16;d13;s6d17;d7s8;d14s19;s9d10;s13;d18s19;s11d12;s14d24;s20;w28;s29;;s21;s31;t1;d15s17;d16s22;s23s25;s24s30;d30;s26s32;s27s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s29;s31;s31;s31;s32;s32;s33;s33;s37;s38;/rC:4.3437,-.5122,0;6.0337,-8.2901,0;6.9039,-7.7975,0;5.1689,-7.7878,0;-3.4561,-5.0089,0;-2.5929,-4.5038,0;6.9095,-6.7923,0;5.1745,-6.7826,0;3.4489,-3.7601,0;4.3248,-2.2624,0;4.3166,-4.2675,0;5.1925,-2.7698,0;.8707,-.4993,0;.8707,1.5185,0;-4.328,-4.5088,0;3.4848,1.0014,0;-3.4649,-3.0037,0;3.4805,-.0073,0;1.7371,0,0;-2.5929,-3.5038,0;6.0449,-6.2798,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1928,-3.775,0;0,1.0089,0;-1.7276,-3.0025,0;-1.7291,-2.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;6.0504,-5.2798,0;-.8705,2.5063,0;5.2069,-1.017,0;-4.3369,-3.5037,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;.0029,-2,0;6.056,-4.2798,0;-.8675,1.5063,0;6.0309,-8.7901,0;7.3352,-8.0505,0;4.7349,-8.036,0;-3.4539,-5.5089,0;-2.1592,-4.7526,0;7.3446,-6.546,0;4.7422,-6.5315,0;3.0141,-4.007,0;4.3268,-1.7624,0;4.3123,-4.7675,0;5.6261,-2.521,0;.8712,-.9993,0;.8707,2.0185,0;-4.7596,-4.7614,0;3.9191,1.2491,0;-3.4649,-2.5037,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;6.5504,-5.2826,0;5.5504,-5.277,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5188857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188857.sdf