CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199467_p0 (2542436)

Formula C₂₁H₂₇N₅O₃

MW 397.48

InChIKey UGIQCSGBTHUOSJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 0.5732

PSA 81.27

MR 116.59

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.05294

PM7_Total_Energy_ev -4760.59113

PM7_Electronic_Energy_ev -42432.65716

PM7_Dipole_Debye 3.96756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 410.31

PM7_COSMO_Volue_cubic_ang 480.77

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.789542698575645

OPENEYE_Name 6-benzyl-5-[2-(dimethylamino)ethylamino]-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)NCCN(C)C

Canonical_SMILES CN(CCNc1c(Cc2ccccc2)c(=O)n(c2c1c(=O)n(C)c(=O)n2C)C)C

InChI 1/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3

InChI_3D 1S/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3

AuxInfo 1/0/N:17,18,14,15,16,1,2,3,4,5,20,21,19,6,8,7,9,10,12,11,13,25,26,22,23,24,28,27,29/E:(1,2)(7,8)(9,10)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;;;;;s6s8;;s20;s10s12s14;s10s13s15;s11s13s16;s9s20;s17s18s21;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.332,4.2635,0;3.466,5.7635,0;-.8675,1.5032,0;1.7339,3.7635,0;2.6,4.2635,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;3.466,4.7635,0;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;1.3673,-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;4.082,3.8305,0;4.582,4.6965,0;4.765,4.0135,0;3.966,5.7635,0;2.966,5.7635,0;3.466,6.2635,0;-.6187,1.9369,0;-1.1162,1.0695,0;1.4839,4.1965,0;1.9839,3.3305,0;2.85,3.8305,0;2.35,4.6965,0;.4349,3.5135,0;

Duplicates CHEMBL5199467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.sdf

Formula	C₂₁H₂₇N₅O₃
MW	397.48
InChIKey	UGIQCSGBTHUOSJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	0.5732
PSA	81.27
MR	116.59
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.05294
PM7_Total_Energy_ev	-4760.59113
PM7_Electronic_Energy_ev	-42432.65716
PM7_Dipole_Debye	3.96756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	410.31
PM7_COSMO_Volue_cubic_ang	480.77
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.789542698575645
OPENEYE_Name	6-benzyl-5-[2-(dimethylamino)ethylamino]-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)NCCN(C)C
Canonical_SMILES	CN(CCNc1c(Cc2ccccc2)c(=O)n(c2c1c(=O)n(C)c(=O)n2C)C)C
InChI	1/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3
InChI_3D	1S/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3
AuxInfo	1/0/N:17,18,14,15,16,1,2,3,4,5,20,21,19,6,8,7,9,10,12,11,13,25,26,22,23,24,28,27,29/E:(1,2)(7,8)(9,10)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;;;;;s6s8;;s20;s10s12s14;s10s13s15;s11s13s16;s9s20;s17s18s21;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.332,4.2635,0;3.466,5.7635,0;-.8675,1.5032,0;1.7339,3.7635,0;2.6,4.2635,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;3.466,4.7635,0;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;1.3673,-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;4.082,3.8305,0;4.582,4.6965,0;4.765,4.0135,0;3.966,5.7635,0;2.966,5.7635,0;3.466,6.2635,0;-.6187,1.9369,0;-1.1162,1.0695,0;1.4839,4.1965,0;1.9839,3.3305,0;2.85,3.8305,0;2.35,4.6965,0;.4349,3.5135,0;
Duplicates	CHEMBL5199467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p0.sdf