CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106992 (7425)

Formula C₂₅H₂₂Cl₂N₄O₂

MW 481.38

InChIKey GWHOPAUAFXUMEC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.6255

PSA 59.39

MR 137.992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.74561

PM7_Total_Energy_ev -5235.86077

PM7_Electronic_Energy_ev -43956.22323

PM7_Dipole_Debye 1.8548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.811

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 462.16

PM7_COSMO_Volue_cubic_ang 539.29

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 7.811

PM7_Energy_Gap_ev 6.811

PM7_Global_Hardness_ev 3.4055

PM7_Global_Softness_ev 0.29364263691087944

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.851375

PM7_Electrophilicity_ev 2.84957131845544

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-(4-morpholinoanilino)-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CCOCC5)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)Nc1ccc(cc1)N1CCOCC1)Cl

InChI 1/C25H22Cl2N4O2/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-33-12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C25H22Cl2N4O2/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-33-12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)

AuxInfo 1/1/N:25,1,6,7,4,5,2,3,21,22,23,24,18,8,9,10,14,12,19,15,16,13,17,11,20,32,33,26,29,27,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;s9d17;s13s20s25;s12s21s22;s14s17;d20;s23s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s29;/rC:2.5986,-1.5094,0;-6.0845,-.4992,0;-6.9565,1.0007,0;-5.2155,.0059,0;-6.0874,1.5059,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-6.9506,.0007,0;-1.7391,1.0162,0;-5.2125,1.0111,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6812,-.0019,0;-7.8093,-1.5019,0;-9.5503,-.5071,0;-8.6783,-2.007,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8152,-.5018,0;-4.348,1.5136,0;.873,1.5041,0;-9.5532,-1.5122,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-6.0838,-.9992,0;-7.3906,1.2488,0;-4.7825,-.2441,0;-6.0904,2.0059,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.3602,.3815,0;-9.0034,.3805,0;-7.6364,-1.971,0;-7.3173,-1.4126,0;-9.7218,-.0374,0;-10.0428,-.5934,0;-8.9971,-2.3923,0;-8.3551,-2.3885,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.3495,2.0136,0;

Duplicates CHEMBL106992

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.sdf

Formula	C₂₅H₂₂Cl₂N₄O₂
MW	481.38
InChIKey	GWHOPAUAFXUMEC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.6255
PSA	59.39
MR	137.992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.74561
PM7_Total_Energy_ev	-5235.86077
PM7_Electronic_Energy_ev	-43956.22323
PM7_Dipole_Debye	1.8548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.811
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	462.16
PM7_COSMO_Volue_cubic_ang	539.29
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	7.811
PM7_Energy_Gap_ev	6.811
PM7_Global_Hardness_ev	3.4055
PM7_Global_Softness_ev	0.29364263691087944
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.851375
PM7_Electrophilicity_ev	2.84957131845544
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-(4-morpholinoanilino)-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CCOCC5)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)Nc1ccc(cc1)N1CCOCC1)Cl
InChI	1/C25H22Cl2N4O2/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-33-12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C25H22Cl2N4O2/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-33-12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)
AuxInfo	1/1/N:25,1,6,7,4,5,2,3,21,22,23,24,18,8,9,10,14,12,19,15,16,13,17,11,20,32,33,26,29,27,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;s9d17;s13s20s25;s12s21s22;s14s17;d20;s23s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s29;/rC:2.5986,-1.5094,0;-6.0845,-.4992,0;-6.9565,1.0007,0;-5.2155,.0059,0;-6.0874,1.5059,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-6.9506,.0007,0;-1.7391,1.0162,0;-5.2125,1.0111,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.6812,-.0019,0;-7.8093,-1.5019,0;-9.5503,-.5071,0;-8.6783,-2.007,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8152,-.5018,0;-4.348,1.5136,0;.873,1.5041,0;-9.5532,-1.5122,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-6.0838,-.9992,0;-7.3906,1.2488,0;-4.7825,-.2441,0;-6.0904,2.0059,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.3602,.3815,0;-9.0034,.3805,0;-7.6364,-1.971,0;-7.3173,-1.4126,0;-9.7218,-.0374,0;-10.0428,-.5934,0;-8.9971,-2.3923,0;-8.3551,-2.3885,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.3495,2.0136,0;
Duplicates	CHEMBL106992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106992.sdf