CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106232_p7 (6551)

Formula C₂₄H₃₁Cl₂N₆O

MW 490.45

InChIKey NMLMUNQQEDDASM-LEXDSUQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.2949

PSA 67.49

MR 145.555

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.87949

PM7_Total_Energy_ev -5306.11463

PM7_Electronic_Energy_ev -46508.10727

PM7_Dipole_Debye 38.40186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 502

PM7_COSMO_Volue_cubic_ang 588.3

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -7.281

PM7_Electronigativity_ev 7.281

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 7.730090551181102

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-2-[5-(4-methylpiperazin-1-ium-1-yl)pentylamino]pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCC[NH+]4CCN(CC4)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)CCCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/p+1/fC24H31Cl2N6O/h27,32H/q+1

InChI_3D 1S/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/p+1

AuxInfo 1/1/N:19,18,20,22,21,1,2,3,24,23,14,15,16,17,11,4,5,12,7,8,6,9,13,10,32,33,30,25,26,28,27,29,31/E:(7,8)(11,12)(13,14)(19,20)(25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s22;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s23;s10s24;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s29;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-5.9676,-7.8538,0;-4.6392,-8.9695,0;-5.3211,-7.0841,0;-3.9928,-8.1999,0;-.8711,-1.5011,0;-6.2666,-9.5584,0;-4.3359,-3.5034,0;-4.3344,-4.5034,0;-4.3373,-2.5034,0;-4.333,-5.5034,0;-4.3387,-1.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-5.6234,-8.7927,0;-4.3305,-7.2534,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-6.4003,-8.1043,0;-6.2891,-7.4709,0;-4.2066,-9.2202,0;-4.8113,-9.439,0;-5.7545,-6.8348,0;-5.1517,-6.6137,0;-3.5587,-7.9518,0;-3.6723,-8.5837,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-6.6495,-9.2368,0;-5.8838,-9.88,0;-6.5882,-9.9413,0;-4.8359,-3.5041,0;-3.8359,-3.5027,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8373,-2.5041,0;-3.8373,-2.5027,0;-3.833,-5.5027,0;-4.833,-5.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;-3.8379,-7.1678,0;

Duplicates CHEMBL106232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.sdf

Formula	C₂₄H₃₁Cl₂N₆O
MW	490.45
InChIKey	NMLMUNQQEDDASM-LEXDSUQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.2949
PSA	67.49
MR	145.555
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.87949
PM7_Total_Energy_ev	-5306.11463
PM7_Electronic_Energy_ev	-46508.10727
PM7_Dipole_Debye	38.40186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	502
PM7_COSMO_Volue_cubic_ang	588.3
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-7.281
PM7_Electronigativity_ev	7.281
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	7.730090551181102
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-[5-(4-methylpiperazin-1-ium-1-yl)pentylamino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/p+1/fC24H31Cl2N6O/h27,32H/q+1
InChI_3D	1S/C24H30Cl2N6O/c1-30-11-13-32(14-12-30)10-5-3-4-9-27-24-28-16-17-15-18(23(33)31(2)22(17)29-24)21-19(25)7-6-8-20(21)26/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,27,28,29)/p+1
AuxInfo	1/1/N:19,18,20,22,21,1,2,3,24,23,14,15,16,17,11,4,5,12,7,8,6,9,13,10,32,33,30,25,26,28,27,29,31/E:(7,8)(11,12)(13,14)(19,20)(25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s22;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s23;s10s24;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s29;/rC:2.5963,2.5167,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-5.9676,-7.8538,0;-4.6392,-8.9695,0;-5.3211,-7.0841,0;-3.9928,-8.1999,0;-.8711,-1.5011,0;-6.2666,-9.5584,0;-4.3359,-3.5034,0;-4.3344,-4.5034,0;-4.3373,-2.5034,0;-4.333,-5.5034,0;-4.3387,-1.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-5.6234,-8.7927,0;-4.3305,-7.2534,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-6.4003,-8.1043,0;-6.2891,-7.4709,0;-4.2066,-9.2202,0;-4.8113,-9.439,0;-5.7545,-6.8348,0;-5.1517,-6.6137,0;-3.5587,-7.9518,0;-3.6723,-8.5837,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-6.6495,-9.2368,0;-5.8838,-9.88,0;-6.5882,-9.9413,0;-4.8359,-3.5041,0;-3.8359,-3.5027,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8373,-2.5041,0;-3.8373,-2.5027,0;-3.833,-5.5027,0;-4.833,-5.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;-3.8379,-7.1678,0;
Duplicates	CHEMBL106232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106232_p7.sdf