CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185308 (2527081)

Formula C₃₀H₂₅Cl₂N₅O₄

MW 590.46

InChIKey SRLZNASKQAPYDX-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 6.9697

PSA 107.37

MR 164.002

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.20296

PM7_Total_Energy_ev -6666.48135

PM7_Electronic_Energy_ev -65318.54236

PM7_Dipole_Debye 1.73089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 528.95

PM7_COSMO_Volue_cubic_ang 646.74

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 3.614958791208791

OPENEYE_Name ~{N}-[5-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]-6-quinolyl]prop-2-enamide

SMILES c1cc2c(ccc(c2Nc3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl)NC(=O)C=C)nc1

Canonical_SMILES C=CC(=O)Nc1ccc2c(c1Nc1ncc3c(c1)n(CC)c(=O)c(c3)c1c(Cl)c(OC)cc(c1Cl)OC)cccn2

InChI 1/C30H25Cl2N5O4/c1-5-25(38)35-20-10-9-19-17(8-7-11-33-19)29(20)36-24-13-21-16(15-34-24)12-18(30(39)37(21)6-2)26-27(31)22(40-3)14-23(41-4)28(26)32/h5,7-15H,1,6H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H

InChI_3D 1S/C30H25Cl2N5O4/c1-5-25(38)35-20-10-9-19-17(8-7-11-33-19)29(20)36-24-13-21-16(15-34-24)12-18(30(39)37(21)6-2)26-27(31)22(40-3)14-23(41-4)28(26)32/h5,7-15H,1,6H2,2-4H3,(H,34,36)(H,35,38)

AuxInfo 1/1/N:24,27,28,29,25,30,1,2,3,4,7,21,5,6,8,10,9,22,12,14,13,16,17,20,26,11,18,19,15,23,40,41,31,32,35,34,33,37,36,38,39/E:(3,4)(22,23)(27,28)(31,32)(40,41)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s2;d8;;s3d9;d5s10;s4;s9d14;d6;s6;d11s16;s11d17;s5;s10;s11d21;s22;;d24;s25;;;;s27;d7s12;s8d20;s13s23s30;s15s20;s14s26;d23;d26;s16s28;s17s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s21;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.0112,-3.7591,0;-5.2361,-6.7266,0;3.4848,1.0014,0;-1.7344,-2.7469,0;1.7371,0,0;-1.7371,-3.7469,0;-3.4877,-5.7449,0;1.7414,1.0089,0;-.8665,-4.2567,0;;.8707,-.4993,0;-5.2227,-5.7266,0;-4.3709,-7.2383,0;-4.3529,-5.2332,0;-3.4923,-6.75,0;.0071,-2.7502,0;-2.609,-4.2432,0;-2.618,-5.2514,0;-1.7475,-5.7611,0;-3.2492,1.1202,0;-2.3825,.6215,0;-2.381,-.3785,0;.8594,-6.2712,0;-6.073,-4.2177,0;-3.525,-8.7497,0;-.0042,-5.767,0;2.6125,1.5125,0;-.8657,-2.2441,0;-.8678,-5.2629,0;.8726,-2.2493,0;-1.5143,-.8772,0;-1.7547,-6.7611,0;-3.2463,-.8798,0;-6.0835,-5.2176,0;-4.3843,-8.2382,0;-4.3439,-4.2332,0;-2.6315,-7.259,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.4437,-4.0099,0;-5.6721,-6.9714,0;3.9191,1.2491,0;-2.1672,-2.4965,0;-3.0402,-3.99,0;-3.25,1.6202,0;-3.6819,.8696,0;-1.9498,.8721,0;1.1115,-5.8394,0;.6074,-6.703,0;1.2912,-6.5233,0;-5.5731,-4.2229,0;-6.573,-4.2124,0;-6.0678,-3.7177,0;-3.2693,-8.3201,0;-3.7808,-9.1794,0;-3.0954,-9.0055,0;-.2563,-6.1988,0;.2479,-5.3352,0;1.3059,-2.4988,0;-1.5135,-1.3772,0;

Duplicates CHEMBL5185308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.sdf

Formula	C₃₀H₂₅Cl₂N₅O₄
MW	590.46
InChIKey	SRLZNASKQAPYDX-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	6.9697
PSA	107.37
MR	164.002
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.20296
PM7_Total_Energy_ev	-6666.48135
PM7_Electronic_Energy_ev	-65318.54236
PM7_Dipole_Debye	1.73089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	528.95
PM7_COSMO_Volue_cubic_ang	646.74
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	3.614958791208791
OPENEYE_Name	~{N}-[5-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]-6-quinolyl]prop-2-enamide
SMILES	c1cc2c(ccc(c2Nc3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl)NC(=O)C=C)nc1
Canonical_SMILES	C=CC(=O)Nc1ccc2c(c1Nc1ncc3c(c1)n(CC)c(=O)c(c3)c1c(Cl)c(OC)cc(c1Cl)OC)cccn2
InChI	1/C30H25Cl2N5O4/c1-5-25(38)35-20-10-9-19-17(8-7-11-33-19)29(20)36-24-13-21-16(15-34-24)12-18(30(39)37(21)6-2)26-27(31)22(40-3)14-23(41-4)28(26)32/h5,7-15H,1,6H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H
InChI_3D	1S/C30H25Cl2N5O4/c1-5-25(38)35-20-10-9-19-17(8-7-11-33-19)29(20)36-24-13-21-16(15-34-24)12-18(30(39)37(21)6-2)26-27(31)22(40-3)14-23(41-4)28(26)32/h5,7-15H,1,6H2,2-4H3,(H,34,36)(H,35,38)
AuxInfo	1/1/N:24,27,28,29,25,30,1,2,3,4,7,21,5,6,8,10,9,22,12,14,13,16,17,20,26,11,18,19,15,23,40,41,31,32,35,34,33,37,36,38,39/E:(3,4)(22,23)(27,28)(31,32)(40,41)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s2;d8;;s3d9;d5s10;s4;s9d14;d6;s6;d11s16;s11d17;s5;s10;s11d21;s22;;d24;s25;;;;s27;d7s12;s8d20;s13s23s30;s15s20;s14s26;d23;d26;s16s28;s17s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s21;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.0112,-3.7591,0;-5.2361,-6.7266,0;3.4848,1.0014,0;-1.7344,-2.7469,0;1.7371,0,0;-1.7371,-3.7469,0;-3.4877,-5.7449,0;1.7414,1.0089,0;-.8665,-4.2567,0;;.8707,-.4993,0;-5.2227,-5.7266,0;-4.3709,-7.2383,0;-4.3529,-5.2332,0;-3.4923,-6.75,0;.0071,-2.7502,0;-2.609,-4.2432,0;-2.618,-5.2514,0;-1.7475,-5.7611,0;-3.2492,1.1202,0;-2.3825,.6215,0;-2.381,-.3785,0;.8594,-6.2712,0;-6.073,-4.2177,0;-3.525,-8.7497,0;-.0042,-5.767,0;2.6125,1.5125,0;-.8657,-2.2441,0;-.8678,-5.2629,0;.8726,-2.2493,0;-1.5143,-.8772,0;-1.7547,-6.7611,0;-3.2463,-.8798,0;-6.0835,-5.2176,0;-4.3843,-8.2382,0;-4.3439,-4.2332,0;-2.6315,-7.259,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.4437,-4.0099,0;-5.6721,-6.9714,0;3.9191,1.2491,0;-2.1672,-2.4965,0;-3.0402,-3.99,0;-3.25,1.6202,0;-3.6819,.8696,0;-1.9498,.8721,0;1.1115,-5.8394,0;.6074,-6.703,0;1.2912,-6.5233,0;-5.5731,-4.2229,0;-6.573,-4.2124,0;-6.0678,-3.7177,0;-3.2693,-8.3201,0;-3.7808,-9.1794,0;-3.0954,-9.0055,0;-.2563,-6.1988,0;.2479,-5.3352,0;1.3059,-2.4988,0;-1.5135,-1.3772,0;
Duplicates	CHEMBL5185308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185308.sdf