CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104244_p7 (4400)

Formula C₂₃H₂₉Cl₂N₆O

MW 476.43

InChIKey QCDZPARUOUZGLL-WXQHKEKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 5

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 3.51

logP 3.9048

PSA 67.49

MR 140.748

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.46174

PM7_Total_Energy_ev -5156.05323

PM7_Electronic_Energy_ev -44336.1538

PM7_Dipole_Debye 36.68174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.768

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 483.44

PM7_COSMO_Volue_cubic_ang 563.32

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 10.768

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 8.015123047450635

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

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

Canonical_SMILES CN1CC[NH+](CC1)CCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/p+1/fC23H29Cl2N6O/h26,31H/q+1

InChI_3D 1S/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/p+1

AuxInfo 1/1/N:19,18,21,20,1,2,3,23,22,14,15,16,17,11,4,5,12,7,8,6,9,13,10,31,32,29,24,25,27,26,28,30/E:(6,7)(10,11)(12,13)(18,19)(24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s22;s10s23;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;s29;s28;/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;;-5.969,-6.8538,0;-4.6406,-7.9695,0;-5.3225,-6.0841,0;-3.9942,-7.1999,0;-.8711,-1.5011,0;-6.268,-8.5584,0;-4.3359,-3.5034,0;-4.3373,-2.5034,0;-4.3344,-4.5034,0;-4.3387,-1.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-5.6249,-7.7927,0;-4.3319,-6.2534,0;-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;-6.4017,-7.1043,0;-6.2906,-6.4709,0;-4.208,-8.2202,0;-4.8127,-8.439,0;-5.7559,-5.8348,0;-5.1531,-5.6137,0;-3.5601,-6.9518,0;-3.6737,-7.5837,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-5.8852,-8.88,0;-6.6509,-8.2368,0;-6.5896,-8.9412,0;-3.8359,-3.5027,0;-4.8359,-3.5041,0;-4.8373,-2.5041,0;-3.8373,-2.5027,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;-3.8393,-6.1678,0;

Duplicates CHEMBL104244_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.sdf

Formula	C₂₃H₂₉Cl₂N₆O
MW	476.43
InChIKey	QCDZPARUOUZGLL-WXQHKEKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	5
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	3.51
logP	3.9048
PSA	67.49
MR	140.748
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.46174
PM7_Total_Energy_ev	-5156.05323
PM7_Electronic_Energy_ev	-44336.1538
PM7_Dipole_Debye	36.68174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.768
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	483.44
PM7_COSMO_Volue_cubic_ang	563.32
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	10.768
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	8.015123047450635
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-ium-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/p+1/fC23H29Cl2N6O/h26,31H/q+1
InChI_3D	1S/C23H28Cl2N6O/c1-29-10-12-31(13-11-29)9-4-3-8-26-23-27-15-16-14-17(22(32)30(2)21(16)28-23)20-18(24)6-5-7-19(20)25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,26,27,28)/p+1
AuxInfo	1/1/N:19,18,21,20,1,2,3,23,22,14,15,16,17,11,4,5,12,7,8,6,9,13,10,31,32,29,24,25,27,26,28,30/E:(6,7)(10,11)(12,13)(18,19)(24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;s14;s15;;;;s20;s20;s21;s4d10;d9s10;s9s13s18;s14s15s19;s16s17s22;s10s23;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;s29;s28;/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;;-5.969,-6.8538,0;-4.6406,-7.9695,0;-5.3225,-6.0841,0;-3.9942,-7.1999,0;-.8711,-1.5011,0;-6.268,-8.5584,0;-4.3359,-3.5034,0;-4.3373,-2.5034,0;-4.3344,-4.5034,0;-4.3387,-1.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-5.6249,-7.7927,0;-4.3319,-6.2534,0;-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;-6.4017,-7.1043,0;-6.2906,-6.4709,0;-4.208,-8.2202,0;-4.8127,-8.439,0;-5.7559,-5.8348,0;-5.1531,-5.6137,0;-3.5601,-6.9518,0;-3.6737,-7.5837,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-5.8852,-8.88,0;-6.6509,-8.2368,0;-6.5896,-8.9412,0;-3.8359,-3.5027,0;-4.8359,-3.5041,0;-4.8373,-2.5041,0;-3.8373,-2.5027,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;-3.8393,-6.1678,0;
Duplicates	CHEMBL104244_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104244_p7.sdf