CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108013_p0 (8577)

Formula C₂₃H₂₇Cl₂N₅O

MW 460.41

InChIKey QHXLYXAXXJZXCK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.9055

PSA 53.4

MR 137.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.41734

PM7_Total_Energy_ev -4949.22263

PM7_Electronic_Energy_ev -42738.28922

PM7_Dipole_Debye 3.65336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 461.21

PM7_COSMO_Volue_cubic_ang 541.41

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.8252400559353634

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:20,19,1,21,2,3,23,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,30,31,28,24,26,25,27,29/E:(5,6)(9,10)(11,12)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s5d11;s8s14s19;s15s16s20;s17s18s22;s11s23;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:2.5986,-1.5094,0;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;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-5.2317,7.0236,0;-3.4969,7.0288,0;-5.2288,6.0185,0;-3.494,6.0237,0;-.8651,2.5198,0;-4.3688,8.5238,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3658,7.5238,0;-4.3599,5.5136,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.4033,7.4933,0;-5.724,6.9358,0;-3.0042,6.9439,0;-3.3282,7.4994,0;-5.7212,6.1049,0;-5.4002,5.5489,0;-3.3198,5.555,0;-3.002,6.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8688,8.5253,0;-4.8688,8.5223,0;-4.3702,9.0238,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;

Duplicates CHEMBL108013_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.sdf

Formula	C₂₃H₂₇Cl₂N₅O
MW	460.41
InChIKey	QHXLYXAXXJZXCK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.9055
PSA	53.4
MR	137.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.41734
PM7_Total_Energy_ev	-4949.22263
PM7_Electronic_Energy_ev	-42738.28922
PM7_Dipole_Debye	3.65336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	461.21
PM7_COSMO_Volue_cubic_ang	541.41
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.8252400559353634
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,19,1,21,2,3,23,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,30,31,28,24,26,25,27,29/E:(5,6)(9,10)(11,12)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s5d11;s8s14s19;s15s16s20;s17s18s22;s11s23;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:2.5986,-1.5094,0;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;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-5.2317,7.0236,0;-3.4969,7.0288,0;-5.2288,6.0185,0;-3.494,6.0237,0;-.8651,2.5198,0;-4.3688,8.5238,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3658,7.5238,0;-4.3599,5.5136,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.4033,7.4933,0;-5.724,6.9358,0;-3.0042,6.9439,0;-3.3282,7.4994,0;-5.7212,6.1049,0;-5.4002,5.5489,0;-3.3198,5.555,0;-3.002,6.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8688,8.5253,0;-4.8688,8.5223,0;-4.3702,9.0238,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;
Duplicates	CHEMBL108013_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p0.sdf