CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191143 (2533434)

Formula C₂₆H₂₂Cl₂N₄O₄

MW 525.39

InChIKey GWVFKOTWKHBCGN-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 6.2366

PSA 105.34

MR 143.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.05761

PM7_Total_Energy_ev -5949.23329

PM7_Electronic_Energy_ev -53160.02389

PM7_Dipole_Debye 0.98404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 491.11

PM7_COSMO_Volue_cubic_ang 589.36

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.136823986744838

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

SMILES c1cc(c(c(c1)NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)[nH]3)c4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)[nH]c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C26H22Cl2N4O4/c1-5-21(33)30-16-8-6-7-13(2)25(16)32-20-10-17-14(12-29-20)9-15(26(34)31-17)22-23(27)18(35-3)11-19(36-4)24(22)28/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,31,34)/f/h30-32H

InChI_3D 1S/C26H22Cl2N4O4/c1-5-21(33)30-16-8-6-7-13(2)25(16)32-20-10-17-14(12-29-20)9-15(26(34)31-17)22-23(27)18(35-3)11-19(36-4)24(22)28/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,31,34)

AuxInfo 1/1/N:21,24,25,26,22,1,2,3,18,4,5,6,9,7,19,11,10,13,14,17,23,8,15,16,12,20,35,36,27,30,28,29,32,31,33,34/E:(3,4)(18,19)(23,24)(27,28)(35,36)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;s9;;;s6d17;s10s20;s12s17;s11s23;d20;d23;s13s25;s14s26;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;/rC:-7.599,-.3762,0;-6.7329,-.8762,0;-7.6049,.6238,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-5.8639,-.371,0;-1.7391,1.0162,0;-6.7359,1.129,0;-5.8609,.6341,0;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;-8.4856,4.1187,0;-7.6166,3.6238,0;-7.6107,2.6238,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.7418,2.129,0;.873,1.5041,0;-8.4738,2.1187,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-8.0313,-.6275,0;-6.7322,-1.3762,0;-8.039,.8719,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.4886,4.6187,0;-8.9171,3.8661,0;-7.1851,3.8764,0;-5.2479,-1.304,0;-4.7479,-.438,0;-4.5649,-1.121,0;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;-.8665,2.0198,0;-4.3495,2.0136,0;-6.3102,2.3815,0;

Duplicates CHEMBL5191143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.sdf

Formula	C₂₆H₂₂Cl₂N₄O₄
MW	525.39
InChIKey	GWVFKOTWKHBCGN-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	6.2366
PSA	105.34
MR	143.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.05761
PM7_Total_Energy_ev	-5949.23329
PM7_Electronic_Energy_ev	-53160.02389
PM7_Dipole_Debye	0.98404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	491.11
PM7_COSMO_Volue_cubic_ang	589.36
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.136823986744838
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-oxo-1~{H}-1,6-naphthyridin-7-yl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)[nH]3)c4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)[nH]c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C26H22Cl2N4O4/c1-5-21(33)30-16-8-6-7-13(2)25(16)32-20-10-17-14(12-29-20)9-15(26(34)31-17)22-23(27)18(35-3)11-19(36-4)24(22)28/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,31,34)/f/h30-32H
InChI_3D	1S/C26H22Cl2N4O4/c1-5-21(33)30-16-8-6-7-13(2)25(16)32-20-10-17-14(12-29-20)9-15(26(34)31-17)22-23(27)18(35-3)11-19(36-4)24(22)28/h5-12H,1H2,2-4H3,(H,29,32)(H,30,33)(H,31,34)
AuxInfo	1/1/N:21,24,25,26,22,1,2,3,18,4,5,6,9,7,19,11,10,13,14,17,23,8,15,16,12,20,35,36,27,30,28,29,32,31,33,34/E:(3,4)(18,19)(23,24)(27,28)(35,36)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;s9;;;s6d17;s10s20;s12s17;s11s23;d20;d23;s13s25;s14s26;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;/rC:-7.599,-.3762,0;-6.7329,-.8762,0;-7.6049,.6238,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-5.8639,-.371,0;-1.7391,1.0162,0;-6.7359,1.129,0;-5.8609,.6341,0;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;-8.4856,4.1187,0;-7.6166,3.6238,0;-7.6107,2.6238,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.7418,2.129,0;.873,1.5041,0;-8.4738,2.1187,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-8.0313,-.6275,0;-6.7322,-1.3762,0;-8.039,.8719,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.4886,4.6187,0;-8.9171,3.8661,0;-7.1851,3.8764,0;-5.2479,-1.304,0;-4.7479,-.438,0;-4.5649,-1.121,0;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;-.8665,2.0198,0;-4.3495,2.0136,0;-6.3102,2.3815,0;
Duplicates	CHEMBL5191143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191143.sdf