CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11828_p0 (9550)

Formula C₃₀H₂₉ClN₆O₃

MW 557.05

InChIKey JWNPDZNEKVCWMY-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 6.07848

PSA 112.4

MR 157.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.11707

PM7_Total_Energy_ev -6343.55168

PM7_Electronic_Energy_ev -58606.64546

PM7_Dipole_Debye 11.63915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 578.21

PM7_COSMO_Volue_cubic_ang 653.87

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 3.484447818864654

OPENEYE_Name (~{E})-~{N}-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CCN(C)C)OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N

InChI 1/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/f/h35-36H

InChI_3D 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+

AuxInfo 1/1/N:25,26,27,30,2,3,23,6,22,4,5,10,29,9,7,8,1,11,28,12,15,21,13,20,14,16,18,19,24,17,40,31,33,32,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;;;s21;s23;s25;t1;d11s14;d10s21;s15s17;s16s24;s26s27s29;d24;s18s28;s19s30;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:4.3437,-.5122,0;5.1424,-7.772,0;6.0004,-8.2857,0;3.4532,-3.7601,0;4.3143,-4.2687,0;5.1524,-6.7721,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;6.8774,-7.7944,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1883,-3.7722,0;0,1.0089,0;5.2013,-2.7672,0;6.0294,-6.2808,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;-4.325,-3.5063,0;-3.4568,-5.0051,0;6.0393,-5.2808,0;-2.5929,-3.5038,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;2.5941,-2.2553,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.7062,-8.0164,0;5.9932,-8.7857,0;3.0185,-4.0071,0;4.31,-4.7687,0;4.7223,-6.5171,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;7.3064,-8.0512,0;3.9191,1.2491,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-4.0756,-3.073,0;-4.5744,-3.9397,0;-4.7584,-3.257,0;-3.9568,-5.0058,0;-2.9568,-5.0043,0;-3.456,-5.5051,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;

Duplicates DB11828_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.sdf

Formula	C₃₀H₂₉ClN₆O₃
MW	557.05
InChIKey	JWNPDZNEKVCWMY-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	6.07848
PSA	112.4
MR	157.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.11707
PM7_Total_Energy_ev	-6343.55168
PM7_Electronic_Energy_ev	-58606.64546
PM7_Dipole_Debye	11.63915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	578.21
PM7_COSMO_Volue_cubic_ang	653.87
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	3.484447818864654
OPENEYE_Name	(~{E})-~{N}-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4ccccn4)NC(=O)C=CCN(C)C)OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N
InChI	1/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/f/h35-36H
InChI_3D	1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
AuxInfo	1/1/N:25,26,27,30,2,3,23,6,22,4,5,10,29,9,7,8,1,11,28,12,15,21,13,20,14,16,18,19,24,17,40,31,33,32,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s3;;s1s11;d7;d8s13;s4d9;s7;d12s13;s5;s8d16;s9d18;d6;;w22;s22;;;;s21;s23;s25;t1;d11s14;d10s21;s15s17;s16s24;s26s27s29;d24;s18s28;s19s30;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:4.3437,-.5122,0;5.1424,-7.772,0;6.0004,-8.2857,0;3.4532,-3.7601,0;4.3143,-4.2687,0;5.1524,-6.7721,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;6.8774,-7.7944,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1883,-3.7722,0;0,1.0089,0;5.2013,-2.7672,0;6.0294,-6.2808,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;-4.325,-3.5063,0;-3.4568,-5.0051,0;6.0393,-5.2808,0;-2.5929,-3.5038,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;6.8963,-6.7894,0;2.5941,-2.2553,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.7062,-8.0164,0;5.9932,-8.7857,0;3.0185,-4.0071,0;4.31,-4.7687,0;4.7223,-6.5171,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;7.3064,-8.0512,0;3.9191,1.2491,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-4.0756,-3.073,0;-4.5744,-3.9397,0;-4.7584,-3.257,0;-3.9568,-5.0058,0;-2.9568,-5.0043,0;-3.456,-5.5051,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;
Duplicates	DB11828_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11828_p0.sdf