CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109725_t1 (10466)

Formula C₁₄H₉Cl₂N₃O₂

MW 322.15

InChIKey DYPDXKXBFNUDPU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.5956

PSA 67.75

MR 83.3417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.46821

PM7_Total_Energy_ev -3523.7693

PM7_Electronic_Energy_ev -23691.98701

PM7_Dipole_Debye 3.95936

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 293.29

PM7_COSMO_Volue_cubic_ang 335.65

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 3.341255713619403

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-1~{H}-pyrido[2,3-d]pyrimidine-2,7-dione

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(=O)[nH]c3n(c2=O)C)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(=O)[nH]c2n(c1=O)C)Cl

InChI 1/C14H9Cl2N3O2/c1-19-12-7(6-17-14(21)18-12)5-8(13(19)20)11-9(15)3-2-4-10(11)16/h2-6H,1H3,(H,17,18,21)/f/h18H

InChI_3D 1S/C14H9Cl2N3O2/c1-19-12-7(6-17-14(21)18-12)5-8(13(19)20)11-9(15)3-2-4-10(11)16/h2-6H,1H3,(H,17,18,21)

AuxInfo 1/1/N:14,1,2,3,11,4,5,12,7,8,6,9,13,10,20,21,15,16,17,18,19/E:(3,4)(9,10)(15,16)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOClClHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d5;;s5;s6d11;s12;;d4s10;s9s10;s9s13s14;d13;d10;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s16;/rC:2.6081,-2.5008,0;2.6024,-1.5008,0;1.739,-3.0059,0;-2.6056,-1.5057,0;-1.7364,-1.0079,0;.8673,-1.5058,0;1.7364,-1.0007,0;.8642,-2.5109,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-.8697,-1.5068,0;.0013,-1.0057,0;;-.875,1.5045,0;-3.4735,-1.0079,0;-2.6056,.5056,0;-.8723,.5045,0;.8659,.5002,0;-4.341,.4953,0;1.735,-.0007,0;-.0004,-3.0134,0;3.0422,-2.749,0;3.0347,-1.2496,0;1.7419,-3.5059,0;-2.6058,-2.0057,0;-.8698,-2.0068,0;-1.375,1.5032,0;-.375,1.5058,0;-.8763,2.0045,0;-2.6056,1.0056,0;

Duplicates CHEMBL109725_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.sdf

Formula	C₁₄H₉Cl₂N₃O₂
MW	322.15
InChIKey	DYPDXKXBFNUDPU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.5956
PSA	67.75
MR	83.3417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.46821
PM7_Total_Energy_ev	-3523.7693
PM7_Electronic_Energy_ev	-23691.98701
PM7_Dipole_Debye	3.95936
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	293.29
PM7_COSMO_Volue_cubic_ang	335.65
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	3.341255713619403
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-1~{H}-pyrido[2,3-d]pyrimidine-2,7-dione
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(=O)[nH]c3n(c2=O)C)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(=O)[nH]c2n(c1=O)C)Cl
InChI	1/C14H9Cl2N3O2/c1-19-12-7(6-17-14(21)18-12)5-8(13(19)20)11-9(15)3-2-4-10(11)16/h2-6H,1H3,(H,17,18,21)/f/h18H
InChI_3D	1S/C14H9Cl2N3O2/c1-19-12-7(6-17-14(21)18-12)5-8(13(19)20)11-9(15)3-2-4-10(11)16/h2-6H,1H3,(H,17,18,21)
AuxInfo	1/1/N:14,1,2,3,11,4,5,12,7,8,6,9,13,10,20,21,15,16,17,18,19/E:(3,4)(9,10)(15,16)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOClClHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d5;;s5;s6d11;s12;;d4s10;s9s10;s9s13s14;d13;d10;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s16;/rC:2.6081,-2.5008,0;2.6024,-1.5008,0;1.739,-3.0059,0;-2.6056,-1.5057,0;-1.7364,-1.0079,0;.8673,-1.5058,0;1.7364,-1.0007,0;.8642,-2.5109,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-.8697,-1.5068,0;.0013,-1.0057,0;;-.875,1.5045,0;-3.4735,-1.0079,0;-2.6056,.5056,0;-.8723,.5045,0;.8659,.5002,0;-4.341,.4953,0;1.735,-.0007,0;-.0004,-3.0134,0;3.0422,-2.749,0;3.0347,-1.2496,0;1.7419,-3.5059,0;-2.6058,-2.0057,0;-.8698,-2.0068,0;-1.375,1.5032,0;-.375,1.5058,0;-.8763,2.0045,0;-2.6056,1.0056,0;
Duplicates	CHEMBL109725_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t1.sdf