CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108332_p7 (8893)

Formula C₂₅H₃₂Cl₂N₅O

MW 489.47

InChIKey IARQDYQVYMTLQW-VZVILDSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.8999

PSA 54.6

MR 147.76

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.51169

PM7_Total_Energy_ev -5256.45872

PM7_Electronic_Energy_ev -46151.64407

PM7_Dipole_Debye 38.66235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.572

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 506.83

PM7_COSMO_Volue_cubic_ang 588.03

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 10.572

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -7.1985

PM7_Electronigativity_ev 7.1985

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 7.680213761671854

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[5-(4-methylpiperazin-1-ium-1-yl)pentylamino]-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCC[NH+]4CCN(CC4)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/p+1/fC25H32Cl2N5O/h28,32H/q+1

InChI_3D 1S/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/p+1

AuxInfo 1/1/N:20,19,21,23,22,1,2,3,25,24,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,32,33,30,26,28,27,29,31/E:(7,8)(11,12)(13,14)(20,21)(26,27)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s23;s5d11;s8s14s19;s15s16s20;s17s18s24;s11s25;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;s24;s24;s25;s25;s30;s29;/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;-6.0077,8.8568,0;-4.6842,9.9784,0;-5.3578,8.09,0;-4.0344,9.2116,0;-.8651,2.5198,0;-6.3142,10.5601,0;-4.3569,4.5136,0;-4.3599,5.5136,0;-4.3539,3.5136,0;-4.3628,6.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-5.6676,9.7972,0;-4.368,8.2636,0;-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;-6.4414,9.1054,0;-6.3275,8.4725,0;-4.2526,10.2309,0;-4.8584,10.447,0;-5.7901,7.8387,0;-5.1863,7.6203,0;-3.5992,8.9654,0;-3.7156,9.5968,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-5.9327,10.8833,0;-6.6956,10.2368,0;-6.6374,10.9415,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8628,6.5151,0;-4.8628,6.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;-3.875,8.1801,0;

Duplicates CHEMBL108332_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.sdf

Formula	C₂₅H₃₂Cl₂N₅O
MW	489.47
InChIKey	IARQDYQVYMTLQW-VZVILDSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.8999
PSA	54.6
MR	147.76
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.51169
PM7_Total_Energy_ev	-5256.45872
PM7_Electronic_Energy_ev	-46151.64407
PM7_Dipole_Debye	38.66235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.572
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	506.83
PM7_COSMO_Volue_cubic_ang	588.03
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	10.572
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-7.1985
PM7_Electronigativity_ev	7.1985
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	7.680213761671854
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[5-(4-methylpiperazin-1-ium-1-yl)pentylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/p+1/fC25H32Cl2N5O/h28,32H/q+1
InChI_3D	1S/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/p+1
AuxInfo	1/1/N:20,19,21,23,22,1,2,3,25,24,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,32,33,30,26,28,27,29,31/E:(7,8)(11,12)(13,14)(20,21)(26,27)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s23;s5d11;s8s14s19;s15s16s20;s17s18s24;s11s25;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;s24;s24;s25;s25;s30;s29;/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;-6.0077,8.8568,0;-4.6842,9.9784,0;-5.3578,8.09,0;-4.0344,9.2116,0;-.8651,2.5198,0;-6.3142,10.5601,0;-4.3569,4.5136,0;-4.3599,5.5136,0;-4.3539,3.5136,0;-4.3628,6.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-5.6676,9.7972,0;-4.368,8.2636,0;-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;-6.4414,9.1054,0;-6.3275,8.4725,0;-4.2526,10.2309,0;-4.8584,10.447,0;-5.7901,7.8387,0;-5.1863,7.6203,0;-3.5992,8.9654,0;-3.7156,9.5968,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-5.9327,10.8833,0;-6.6956,10.2368,0;-6.6374,10.9415,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8628,6.5151,0;-4.8628,6.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;-3.875,8.1801,0;
Duplicates	CHEMBL108332_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p7.sdf