CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107177_p0 (7634)

Formula C₂₀H₂₃Cl₂N₅O

MW 420.34

InChIKey UJWFQKNVQJGDQI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.129

PSA 63.05

MR 116.753

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.13881

PM7_Total_Energy_ev -4526.85856

PM7_Electronic_Energy_ev -36999.20992

PM7_Dipole_Debye 4.27452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 424.78

PM7_COSMO_Volue_cubic_ang 490.3

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.013597188264059

OPENEYE_Name 6-(2,6-dichlorophenyl)-2-[2-(diethylamino)ethylamino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCN(CC)CC)Cl

Canonical_SMILES CCN(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)/f/h23H

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)

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:51nCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;-8.6709,-.0096,0;-6.9432,2.9929,0;-.8711,-1.5011,0;-7.8056,.4916,0;-6.9417,1.9929,0;-5.2068,-.0047,0;-6.0736,.4941,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-6.9403,.9929,0;.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;-8.4203,-.4422,0;-8.9216,.4231,0;-9.1036,-.2602,0;-7.4432,2.9922,0;-6.4432,2.9936,0;-6.9439,3.4929,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-8.0562,.9243,0;-7.555,.059,0;-6.4417,1.9936,0;-7.4417,1.9922,0;-4.9575,.4287,0;-5.4562,-.438,0;-6.323,.0607,0;-5.8242,.9275,0;-4.3394,-1.0034,0;

Duplicates CHEMBL107177_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.sdf

Formula	C₂₀H₂₃Cl₂N₅O
MW	420.34
InChIKey	UJWFQKNVQJGDQI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.129
PSA	63.05
MR	116.753
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.13881
PM7_Total_Energy_ev	-4526.85856
PM7_Electronic_Energy_ev	-36999.20992
PM7_Dipole_Debye	4.27452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	424.78
PM7_COSMO_Volue_cubic_ang	490.3
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.013597188264059
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-[2-(diethylamino)ethylamino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCCN(CC)CC)Cl
Canonical_SMILES	CCN(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)/f/h23H
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)
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:51nCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;-8.6709,-.0096,0;-6.9432,2.9929,0;-.8711,-1.5011,0;-7.8056,.4916,0;-6.9417,1.9929,0;-5.2068,-.0047,0;-6.0736,.4941,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-6.9403,.9929,0;.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;-8.4203,-.4422,0;-8.9216,.4231,0;-9.1036,-.2602,0;-7.4432,2.9922,0;-6.4432,2.9936,0;-6.9439,3.4929,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-8.0562,.9243,0;-7.555,.059,0;-6.4417,1.9936,0;-7.4417,1.9922,0;-4.9575,.4287,0;-5.4562,-.438,0;-6.323,.0607,0;-5.8242,.9275,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL107177_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107177_p0.sdf