CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186034 (2527853)

Formula C₂₆H₂₈Cl₂N₄O₅

MW 547.44

InChIKey JOEMRUQGSUPFDK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.61

logP 4.7429

PSA 103.71

MR 144.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.16094

PM7_Total_Energy_ev -6325.78764

PM7_Electronic_Energy_ev -58405.16233

PM7_Dipole_Debye 3.66654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 519.49

PM7_COSMO_Volue_cubic_ang 621.85

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.1566995603321932

OPENEYE_Name ~{N}-[(3~{S},4~{S})-3-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]tetrahydropyran-4-yl]prop-2-enamide

SMILES c1c2c(cnc1NC3COCCC3NC(=O)C=C)cc(c(=O)n2CC)c4c(c(cc(c4Cl)OC)OC)Cl

Canonical_SMILES C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C26H28Cl2N4O5/c1-5-22(33)31-16-7-8-37-13-17(16)30-21-10-18-14(12-29-21)9-15(26(34)32(18)6-2)23-24(27)19(35-3)11-20(36-4)25(23)28/h5,9-12,16-17H,1,6-8,13H2,2-4H3,(H,29,30)(H,31,33)/f/h30-31H

InChI_3D 1S/C26H28Cl2N4O5/c1-5-22(33)31-16-7-8-37-13-17(16)30-21-10-18-14(12-29-21)9-15(26(34)32(18)6-2)23-24(27)19(35-3)11-20(36-4)25(23)28/h5,9-12,16-17H,1,6-8,13H2,2-4H3,(H,29,30)(H,31,33)/t16-,17+/m0/s1

AuxInfo 1/1/N:15,23,24,25,16,26,18,19,12,1,2,3,20,4,13,21,22,6,7,8,11,17,5,9,10,14,36,37,27,29,30,28,32,31,34,35,33/E:(3,4)(19,20)(24,25)(27,28)(35,36)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s4;d2;s2;d5s7;s5d8;s1;s4;s5d12;s13;;d15;s16;;s18;;s18;s20s21;;;;s23;s3d11;s6s14s26;s11s22;s17s21;d14;d17;s19s20;s7s24;s8s25;s9;s10;s1;s2;s3;s12;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;/rC:-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.1114,-3.5005,0;-4.1144,-2.5005,0;-4.9819,-2.0031,0;-7.489,.0343,0;-7.8365,.9776,0;-6.2085,1.5774,0;-6.503,-.1326,0;-5.8609,.6341,0;-.8622,3.5198,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.9848,-1.0031,0;.873,1.5041,0;-5.8464,-2.5056,0;-7.198,1.7539,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-3.6777,-3.7492,0;-4.5437,-3.7518,0;-3.6821,-2.2492,0;-7.486,-.4657,0;-7.9809,-.0549,0;-8.268,.725,0;-8.1609,1.358,0;-6.2085,2.0774,0;-5.7162,1.6652,0;-6.6717,-.6033,0;-5.5388,.2518,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-4.3495,2.0136,0;-4.5526,-.7518,0;

Duplicates CHEMBL5186034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.sdf

Formula	C₂₆H₂₈Cl₂N₄O₅
MW	547.44
InChIKey	JOEMRUQGSUPFDK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.61
logP	4.7429
PSA	103.71
MR	144.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.16094
PM7_Total_Energy_ev	-6325.78764
PM7_Electronic_Energy_ev	-58405.16233
PM7_Dipole_Debye	3.66654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	519.49
PM7_COSMO_Volue_cubic_ang	621.85
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.1566995603321932
OPENEYE_Name	~{N}-[(3~{S},4~{S})-3-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]tetrahydropyran-4-yl]prop-2-enamide
SMILES	c1c2c(cnc1NC3COCCC3NC(=O)C=C)cc(c(=O)n2CC)c4c(c(cc(c4Cl)OC)OC)Cl
Canonical_SMILES	C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C26H28Cl2N4O5/c1-5-22(33)31-16-7-8-37-13-17(16)30-21-10-18-14(12-29-21)9-15(26(34)32(18)6-2)23-24(27)19(35-3)11-20(36-4)25(23)28/h5,9-12,16-17H,1,6-8,13H2,2-4H3,(H,29,30)(H,31,33)/f/h30-31H
InChI_3D	1S/C26H28Cl2N4O5/c1-5-22(33)31-16-7-8-37-13-17(16)30-21-10-18-14(12-29-21)9-15(26(34)32(18)6-2)23-24(27)19(35-3)11-20(36-4)25(23)28/h5,9-12,16-17H,1,6-8,13H2,2-4H3,(H,29,30)(H,31,33)/t16-,17+/m0/s1
AuxInfo	1/1/N:15,23,24,25,16,26,18,19,12,1,2,3,20,4,13,21,22,6,7,8,11,17,5,9,10,14,36,37,27,29,30,28,32,31,34,35,33/E:(3,4)(19,20)(24,25)(27,28)(35,36)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s4;d2;s2;d5s7;s5d8;s1;s4;s5d12;s13;;d15;s16;;s18;;s18;s20s21;;;;s23;s3d11;s6s14s26;s11s22;s17s21;d14;d17;s19s20;s7s24;s8s25;s9;s10;s1;s2;s3;s12;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;/rC:-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.1114,-3.5005,0;-4.1144,-2.5005,0;-4.9819,-2.0031,0;-7.489,.0343,0;-7.8365,.9776,0;-6.2085,1.5774,0;-6.503,-.1326,0;-5.8609,.6341,0;-.8622,3.5198,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.9848,-1.0031,0;.873,1.5041,0;-5.8464,-2.5056,0;-7.198,1.7539,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-3.6777,-3.7492,0;-4.5437,-3.7518,0;-3.6821,-2.2492,0;-7.486,-.4657,0;-7.9809,-.0549,0;-8.268,.725,0;-8.1609,1.358,0;-6.2085,2.0774,0;-5.7162,1.6652,0;-6.6717,-.6033,0;-5.5388,.2518,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-4.3495,2.0136,0;-4.5526,-.7518,0;
Duplicates	CHEMBL5186034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186034.sdf