CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104414_p0 (4585)

Formula C₂₆H₂₅Cl₂N₅O

MW 494.42

InChIKey GMKQAXFNIGTRDK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

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 4.4

logP 5.4786

PSA 53.4

MR 148.525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.96613

PM7_Total_Energy_ev -5290.10494

PM7_Electronic_Energy_ev -45911.90968

PM7_Dipole_Debye 3.75357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.715

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 484.5

PM7_COSMO_Volue_cubic_ang 566.2

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 7.715

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 2.784128034339846

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/f/h30H

InChI_3D 1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:26,25,1,6,7,4,5,2,3,23,24,21,22,18,8,9,10,14,12,19,15,16,13,17,11,20,33,34,27,31,30,28,29,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;s9d17;s13s20s25;s12s21s22;s23s24s26;s14s17;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:2.5986,-1.5094,0;-3.4902,4.7791,0;-5.2252,4.7739,0;-3.4872,3.7739,0;-5.2222,3.7688,0;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;-4.3591,5.274,0;-1.7391,1.0162,0;-4.3532,3.2636,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-5.231,6.769,0;-3.4962,6.7742,0;-5.234,7.7741,0;-3.4992,7.7793,0;-.8651,2.5198,0;-4.371,9.2842,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3621,6.274,0;-4.3681,8.2842,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-3.0583,5.031,0;-5.6586,5.0233,0;-3.0527,3.5265,0;-5.6552,3.5187,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.3997,6.2984,0;-5.7237,6.854,0;-3.004,6.862,0;-3.3246,6.3045,0;-5.7259,7.6849,0;-5.4082,8.2428,0;-3.3277,8.249,0;-3.0067,7.693,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.871,9.2827,0;-3.871,9.2857,0;-4.3725,9.7842,0;-4.7803,1.2624,0;

Duplicates CHEMBL104414_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.sdf

Formula	C₂₆H₂₅Cl₂N₅O
MW	494.42
InChIKey	GMKQAXFNIGTRDK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
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	4.4
logP	5.4786
PSA	53.4
MR	148.525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.96613
PM7_Total_Energy_ev	-5290.10494
PM7_Electronic_Energy_ev	-45911.90968
PM7_Dipole_Debye	3.75357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.715
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	484.5
PM7_COSMO_Volue_cubic_ang	566.2
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	7.715
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	2.784128034339846
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/f/h30H
InChI_3D	1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:26,25,1,6,7,4,5,2,3,23,24,21,22,18,8,9,10,14,12,19,15,16,13,17,11,20,33,34,27,31,30,28,29,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;s9d17;s13s20s25;s12s21s22;s23s24s26;s14s17;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:2.5986,-1.5094,0;-3.4902,4.7791,0;-5.2252,4.7739,0;-3.4872,3.7739,0;-5.2222,3.7688,0;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;-4.3591,5.274,0;-1.7391,1.0162,0;-4.3532,3.2636,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-5.231,6.769,0;-3.4962,6.7742,0;-5.234,7.7741,0;-3.4992,7.7793,0;-.8651,2.5198,0;-4.371,9.2842,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3621,6.274,0;-4.3681,8.2842,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-3.0583,5.031,0;-5.6586,5.0233,0;-3.0527,3.5265,0;-5.6552,3.5187,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.3997,6.2984,0;-5.7237,6.854,0;-3.004,6.862,0;-3.3246,6.3045,0;-5.7259,7.6849,0;-5.4082,8.2428,0;-3.3277,8.249,0;-3.0067,7.693,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.871,9.2827,0;-3.871,9.2857,0;-4.3725,9.7842,0;-4.7803,1.2624,0;
Duplicates	CHEMBL104414_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p0.sdf