CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109725_t0 (10465)

Formula C₁₄H₉Cl₂N₃O₂

MW 322.15

InChIKey DYPDXKXBFNUDPU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.0079

PSA 68.01

MR 82.539

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.14504

PM7_Total_Energy_ev -3523.53634

PM7_Electronic_Energy_ev -23666.50337

PM7_Dipole_Debye 1.91389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 293.74

PM7_COSMO_Volue_cubic_ang 335.42

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.608

PM7_Electronigativity_ev 5.608

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.7565293836598186

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

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

Canonical_SMILES Oc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

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/h21H

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;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;s4d10;d9s10;s9s13s14;d13;s10;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s19;/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;;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;.866,-.5001,0;-4.3401,-.5034,0;-.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;

Duplicates CHEMBL109725_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.sdf

Formula	C₁₄H₉Cl₂N₃O₂
MW	322.15
InChIKey	DYPDXKXBFNUDPU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.0079
PSA	68.01
MR	82.539
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.14504
PM7_Total_Energy_ev	-3523.53634
PM7_Electronic_Energy_ev	-23666.50337
PM7_Dipole_Debye	1.91389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	293.74
PM7_COSMO_Volue_cubic_ang	335.42
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.608
PM7_Electronigativity_ev	5.608
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.7565293836598186
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-hydroxy-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)O)Cl
Canonical_SMILES	Oc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
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/h21H
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;;d4;;s2d6;d3s6;s5;;s5;s6d11;s12;;s4d10;d9s10;s9s13s14;d13;s10;s7;s8;s1;s2;s3;s4;s11;s14;s14;s14;s19;/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;;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;.866,-.5001,0;-4.3401,-.5034,0;-.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;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL109725_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109725_t0.sdf