CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107177_p7 (7635)

Formula C₂₀H₂₄Cl₂N₅O

MW 421.35

InChIKey UJWFQKNVQJGDQI-KLZJVCLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.7119

PSA 64.25

MR 118.01

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.65989

PM7_Total_Energy_ev -4533.95383

PM7_Electronic_Energy_ev -37475.80562

PM7_Dipole_Debye 31.01515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -4.165

PM7_COSMO_Area_square_ang 425.19

PM7_COSMO_Volue_cubic_ang 494.26

PM7_Electron_Affinity_ev 4.165

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -7.6895

PM7_Electronigativity_ev 7.6895

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 8.388198361469712

OPENEYE_Name 2-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]ethyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C20H23Cl2N5O/c1-4-27(5-2)10-9-23-20-24-12-13-11-14(19(28)26(3)18(13)25-20)17-15(21)7-6-8-16(17)22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24,25)/p+1/fC20H24Cl2N5O/h23,27H/q+1

InChI_3D 1S/C20H23Cl2N5O/c1-4-27(5-2)10-9-23-20-24-12-13-11-14(19(28)26(3)18(13)25-20)17-15(21)7-6-8-16(17)22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24,25)/p+1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,19,20,11,4,5,12,7,8,6,9,13,10,27,28,24,21,22,23,25,26/E:(1,2)(4,5)(7,8)(15,16)(21,22)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;;s14;s15;;s19;s4d10;d9s10;s9s13s16;s10s19;s17s18s20;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/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;;-2.3359,-3.5006,0;-4.333,-5.5034,0;-.8711,-1.5011,0;-3.3359,-3.502,0;-4.3344,-4.5034,0;-4.3387,-1.5034,0;-4.3373,-2.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-4.3359,-3.5034,0;.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;-2.3366,-3.0006,0;-2.3351,-4.0006,0;-1.8359,-3.4999,0;-4.833,-5.5041,0;-3.833,-5.5027,0;-4.3323,-6.0034,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-3.3351,-4.002,0;-3.3366,-3.002,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-3.8373,-2.5027,0;-4.8373,-2.5041,0;-4.7735,-.254,0;-4.8359,-3.5041,0;

Duplicates CHEMBL107177_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.sdf

Formula	C₂₀H₂₄Cl₂N₅O
MW	421.35
InChIKey	UJWFQKNVQJGDQI-KLZJVCLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.7119
PSA	64.25
MR	118.01
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.65989
PM7_Total_Energy_ev	-4533.95383
PM7_Electronic_Energy_ev	-37475.80562
PM7_Dipole_Debye	31.01515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-4.165
PM7_COSMO_Area_square_ang	425.19
PM7_COSMO_Volue_cubic_ang	494.26
PM7_Electron_Affinity_ev	4.165
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-7.6895
PM7_Electronigativity_ev	7.6895
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	8.388198361469712
OPENEYE_Name	2-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]ethyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C20H23Cl2N5O/c1-4-27(5-2)10-9-23-20-24-12-13-11-14(19(28)26(3)18(13)25-20)17-15(21)7-6-8-16(17)22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24,25)/p+1/fC20H24Cl2N5O/h23,27H/q+1
InChI_3D	1S/C20H23Cl2N5O/c1-4-27(5-2)10-9-23-20-24-12-13-11-14(19(28)26(3)18(13)25-20)17-15(21)7-6-8-16(17)22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24,25)/p+1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,19,20,11,4,5,12,7,8,6,9,13,10,27,28,24,21,22,23,25,26/E:(1,2)(4,5)(7,8)(15,16)(21,22)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;;;s14;s15;;s19;s4d10;d9s10;s9s13s16;s10s19;s17s18s20;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/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;;-2.3359,-3.5006,0;-4.333,-5.5034,0;-.8711,-1.5011,0;-3.3359,-3.502,0;-4.3344,-4.5034,0;-4.3387,-1.5034,0;-4.3373,-2.5034,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-4.3359,-3.5034,0;.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;-2.3366,-3.0006,0;-2.3351,-4.0006,0;-1.8359,-3.4999,0;-4.833,-5.5041,0;-3.833,-5.5027,0;-4.3323,-6.0034,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-3.3351,-4.002,0;-3.3366,-3.002,0;-3.8344,-4.5027,0;-4.8344,-4.5041,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-3.8373,-2.5027,0;-4.8373,-2.5041,0;-4.7735,-.254,0;-4.8359,-3.5041,0;
Duplicates	CHEMBL107177_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p7.sdf