CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104071_p7 (4206)

Formula C₂₉H₃₂Cl₂N₅O₂

MW 553.51

InChIKey PQZDDSNPXGLODE-IOBDLLSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.64

logP 5.8302

PSA 63.83

MR 164.876

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.77593

PM7_Total_Energy_ev -6042.31515

PM7_Electronic_Energy_ev -56906.40181

PM7_Dipole_Debye 33.44656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.474

PM7_LUMO_Energy_ev -3.487

PM7_COSMO_Area_square_ang 539.94

PM7_COSMO_Volue_cubic_ang 651.89

PM7_Electron_Affinity_ev 3.487

PM7_Ionization_Energy_ev 10.474

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -6.9805

PM7_Electronigativity_ev 6.9805

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 6.974006046944325

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+]5CCN(CC5)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/p+1/fC29H32Cl2N5O2/h33,36H/q+1

InChI_3D 1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/p+1

AuxInfo 1/1/N:26,25,1,27,6,7,2,3,4,5,28,21,22,23,24,29,18,8,9,10,13,14,19,15,16,12,17,11,20,37,38,30,34,32,31,33,35,36/E:(5,6)(7,8)(9,10)(12,13)(14,15)(24,25)(30,31)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s27;s9d17;s12s20s25;s21s22s26;s23s24s28;s13s17;d20;s14s29;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;s27;s27;s28;s28;s29;s29;s34;s33;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;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;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.4372,-5.8547,0;-8.1071,-6.9684,0;-8.7919,-5.0841,0;-7.4619,-6.1978,0;-.8651,2.5198,0;-9.7336,-7.5598,0;-7.8092,-2.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-9.0916,-6.7931,0;-7.8011,-5.2518,0;-4.348,1.5136,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-9.8695,-6.1059,0;-9.7594,-5.4723,0;-7.6741,-7.2184,0;-8.2785,-7.4381,0;-9.2257,-4.8353,0;-8.6232,-4.6134,0;-7.0281,-5.949,0;-7.1408,-6.5811,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.3503,-7.8808,0;-10.117,-7.2388,0;-10.0546,-7.9431,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-7.3063,-3.5004,0;-8.3063,-3.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-7.3086,-5.1654,0;

Duplicates CHEMBL104071_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.sdf

Formula	C₂₉H₃₂Cl₂N₅O₂
MW	553.51
InChIKey	PQZDDSNPXGLODE-IOBDLLSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.64
logP	5.8302
PSA	63.83
MR	164.876
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.77593
PM7_Total_Energy_ev	-6042.31515
PM7_Electronic_Energy_ev	-56906.40181
PM7_Dipole_Debye	33.44656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.474
PM7_LUMO_Energy_ev	-3.487
PM7_COSMO_Area_square_ang	539.94
PM7_COSMO_Volue_cubic_ang	651.89
PM7_Electron_Affinity_ev	3.487
PM7_Ionization_Energy_ev	10.474
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-6.9805
PM7_Electronigativity_ev	6.9805
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	6.974006046944325
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+]5CCN(CC5)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/p+1/fC29H32Cl2N5O2/h33,36H/q+1
InChI_3D	1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)/p+1
AuxInfo	1/1/N:26,25,1,27,6,7,2,3,4,5,28,21,22,23,24,29,18,8,9,10,13,14,19,15,16,12,17,11,20,37,38,30,34,32,31,33,35,36/E:(5,6)(7,8)(9,10)(12,13)(14,15)(24,25)(30,31)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s27;s9d17;s12s20s25;s21s22s26;s23s24s28;s13s17;d20;s14s29;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;s27;s27;s28;s28;s29;s29;s34;s33;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;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;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.4372,-5.8547,0;-8.1071,-6.9684,0;-8.7919,-5.0841,0;-7.4619,-6.1978,0;-.8651,2.5198,0;-9.7336,-7.5598,0;-7.8092,-2.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-9.0916,-6.7931,0;-7.8011,-5.2518,0;-4.348,1.5136,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-9.8695,-6.1059,0;-9.7594,-5.4723,0;-7.6741,-7.2184,0;-8.2785,-7.4381,0;-9.2257,-4.8353,0;-8.6232,-4.6134,0;-7.0281,-5.949,0;-7.1408,-6.5811,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.3503,-7.8808,0;-10.117,-7.2388,0;-10.0546,-7.9431,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-7.3063,-3.5004,0;-8.3063,-3.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-7.3086,-5.1654,0;
Duplicates	CHEMBL104071_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104071_p7.sdf