CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199252 (2542210)

Formula C₂₀H₂₂N₄O₃

MW 366.42

InChIKey UVQOONNEEWAHRY-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.174

PSA 78.03

MR 106.773

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.55728

PM7_Total_Energy_ev -4383.42574

PM7_Electronic_Energy_ev -37295.11123

PM7_Dipole_Debye 3.84575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 366.57

PM7_COSMO_Volue_cubic_ang 430.8

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.8003276473623115

OPENEYE_Name 6-benzyl-5-(cyclopropylamino)-1,3,8-trimethyl-pyrido[2,3-d]pyrimidine-2,4,7-trione

SMILES c1ccc(cc1)Cc2c(c3c(n(c2=O)C)n(c(=O)n(c3=O)C)C)NC4CC4

Canonical_SMILES Cn1c(=O)c(Cc2ccccc2)c(c2c1n(C)c(=O)n(c2=O)C)NC1CC1

InChI 1/C20H22N4O3/c1-22-17-15(19(26)24(3)20(27)23(17)2)16(21-13-9-10-13)14(18(22)25)11-12-7-5-4-6-8-12/h4-8,13,21H,9-11H2,1-3H3

InChI_3D 1S/C20H22N4O3/c1-22-17-15(19(26)24(3)20(27)23(17)2)16(21-13-9-10-13)14(18(22)25)11-12-7-5-4-6-8-12/h4-8,13,21H,9-11H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,14,15,20,6,16,8,7,9,10,12,11,13,24,21,22,23,26,25,27/E:(5,6)(7,8)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;s14;s14s15;;;;s6s8;s10s12s17;s10s13s18;s11s13s19;s9s16;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:-3.4789,3.0008,0;-2.6158,3.5059,0;-3.4789,2.0008,0;-1.7438,3.0058,0;-2.6069,1.5007,0;-1.7349,2.0007,0;1.7358,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;;3.4748,.0022,0;1.3919,4.7052,0;2.3768,4.5319,0;1.7339,3.7635,0;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;-3.9126,3.2496,0;-2.6179,4.0059,0;-3.9116,1.7502,0;-1.3122,3.2583,0;-2.607,1.0007,0;1.3919,5.2052,0;.8995,4.6186,0;2.8101,4.2824,0;2.5475,5.0019,0;2.0556,3.3807,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.6187,1.9369,0;-1.1162,1.0695,0;.4349,3.5135,0;

Duplicates CHEMBL5199252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.sdf

Formula	C₂₀H₂₂N₄O₃
MW	366.42
InChIKey	UVQOONNEEWAHRY-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.174
PSA	78.03
MR	106.773
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.55728
PM7_Total_Energy_ev	-4383.42574
PM7_Electronic_Energy_ev	-37295.11123
PM7_Dipole_Debye	3.84575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	366.57
PM7_COSMO_Volue_cubic_ang	430.8
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.8003276473623115
OPENEYE_Name	6-benzyl-5-(cyclopropylamino)-1,3,8-trimethyl-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILES	c1ccc(cc1)Cc2c(c3c(n(c2=O)C)n(c(=O)n(c3=O)C)C)NC4CC4
Canonical_SMILES	Cn1c(=O)c(Cc2ccccc2)c(c2c1n(C)c(=O)n(c2=O)C)NC1CC1
InChI	1/C20H22N4O3/c1-22-17-15(19(26)24(3)20(27)23(17)2)16(21-13-9-10-13)14(18(22)25)11-12-7-5-4-6-8-12/h4-8,13,21H,9-11H2,1-3H3
InChI_3D	1S/C20H22N4O3/c1-22-17-15(19(26)24(3)20(27)23(17)2)16(21-13-9-10-13)14(18(22)25)11-12-7-5-4-6-8-12/h4-8,13,21H,9-11H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,14,15,20,6,16,8,7,9,10,12,11,13,24,21,22,23,26,25,27/E:(5,6)(7,8)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;s14;s14s15;;;;s6s8;s10s12s17;s10s13s18;s11s13s19;s9s16;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:-3.4789,3.0008,0;-2.6158,3.5059,0;-3.4789,2.0008,0;-1.7438,3.0058,0;-2.6069,1.5007,0;-1.7349,2.0007,0;1.7358,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;;3.4748,.0022,0;1.3919,4.7052,0;2.3768,4.5319,0;1.7339,3.7635,0;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;-3.9126,3.2496,0;-2.6179,4.0059,0;-3.9116,1.7502,0;-1.3122,3.2583,0;-2.607,1.0007,0;1.3919,5.2052,0;.8995,4.6186,0;2.8101,4.2824,0;2.5475,5.0019,0;2.0556,3.3807,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.6187,1.9369,0;-1.1162,1.0695,0;.4349,3.5135,0;
Duplicates	CHEMBL5199252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199252.sdf