CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190597 (2532834)

Formula C₂₈H₂₅Cl₂N₃O₅

MW 554.43

InChIKey UNRZERCRSJMUJU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 6.2805

PSA 91.68

MR 151.086

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.47157

PM7_Total_Energy_ev -6343.76489

PM7_Electronic_Energy_ev -58565.00931

PM7_Dipole_Debye 6.10517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 520.19

PM7_COSMO_Volue_cubic_ang 631.57

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.237173338465486

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

SMILES c1cc(c(cc1NC(=O)C=C)c2cc3c(cn2)cc(c(=O)n3CC)c4c(c(cc(c4Cl)OC)OC)Cl)OC

Canonical_SMILES C=CC(=O)Nc1ccc(c(c1)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)OC

InChI 1/C28H25Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14H,1,7H2,2-5H3,(H,32,34)/f/h32H

InChI_3D 1S/C28H25Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14H,1,7H2,2-5H3,(H,32,34)

AuxInfo 1/1/N:21,24,25,26,27,22,28,1,2,18,3,4,5,6,8,11,7,19,17,10,12,13,14,23,9,15,16,20,37,38,29,31,30,33,32,34,35,36/E:(4,5)(22,23)(26,27)(29,30)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d6;;d4s8;s1d3;s2d7;d5;s5;d9s13;s9d14;s4s7;s8;s9d18;s19;;d21;s22;;;;;s24;s6d17;s10s20s28;s11s23;d20;d23;s12s25;s13s26;s14s27;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:-6.0919,2.5033,0;-5.2244,3.011,0;-5.2155,1.0059,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-6.0831,1.5033,0;-4.348,2.5188,0;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;-9.5471,1.4828,0;-8.6782,.9879,0;-7.8151,1.4931,0;-.8622,3.5198,0;-3.4909,4.0239,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-6.9462,.9982,0;.873,1.5041,0;-7.821,2.493,0;-3.485,3.0239,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-6.5268,2.7501,0;-5.2288,3.511,0;-5.2133,.5059,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-9.9787,1.2303,0;-9.5501,1.9828,0;-8.6752,.488,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-3.9909,4.0209,0;-2.9909,4.0268,0;-3.4938,4.5239,0;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;-6.9432,.4982,0;

Duplicates CHEMBL5190597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.sdf

Formula	C₂₈H₂₅Cl₂N₃O₅
MW	554.43
InChIKey	UNRZERCRSJMUJU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	6.2805
PSA	91.68
MR	151.086
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.47157
PM7_Total_Energy_ev	-6343.76489
PM7_Electronic_Energy_ev	-58565.00931
PM7_Dipole_Debye	6.10517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	520.19
PM7_COSMO_Volue_cubic_ang	631.57
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.237173338465486
OPENEYE_Name	~{N}-[3-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-phenyl]prop-2-enamide
SMILES	c1cc(c(cc1NC(=O)C=C)c2cc3c(cn2)cc(c(=O)n3CC)c4c(c(cc(c4Cl)OC)OC)Cl)OC
Canonical_SMILES	C=CC(=O)Nc1ccc(c(c1)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)OC
InChI	1/C28H25Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14H,1,7H2,2-5H3,(H,32,34)/f/h32H
InChI_3D	1S/C28H25Cl2N3O5/c1-6-24(34)32-16-8-9-21(36-3)17(11-16)19-12-20-15(14-31-19)10-18(28(35)33(20)7-2)25-26(29)22(37-4)13-23(38-5)27(25)30/h6,8-14H,1,7H2,2-5H3,(H,32,34)
AuxInfo	1/1/N:21,24,25,26,27,22,28,1,2,18,3,4,5,6,8,11,7,19,17,10,12,13,14,23,9,15,16,20,37,38,29,31,30,33,32,34,35,36/E:(4,5)(22,23)(26,27)(29,30)(37,38)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d6;;d4s8;s1d3;s2d7;d5;s5;d9s13;s9d14;s4s7;s8;s9d18;s19;;d21;s22;;;;;s24;s6d17;s10s20s28;s11s23;d20;d23;s12s25;s13s26;s14s27;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:-6.0919,2.5033,0;-5.2244,3.011,0;-5.2155,1.0059,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;-6.0831,1.5033,0;-4.348,2.5188,0;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;-9.5471,1.4828,0;-8.6782,.9879,0;-7.8151,1.4931,0;-.8622,3.5198,0;-3.4909,4.0239,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-6.9462,.9982,0;.873,1.5041,0;-7.821,2.493,0;-3.485,3.0239,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-6.5268,2.7501,0;-5.2288,3.511,0;-5.2133,.5059,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-9.9787,1.2303,0;-9.5501,1.9828,0;-8.6752,.488,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-3.9909,4.0209,0;-2.9909,4.0268,0;-3.4938,4.5239,0;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;-6.9432,.4982,0;
Duplicates	CHEMBL5190597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190597.sdf