CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193473 (2535971)

Formula C₆H₇ClN₂O₂

MW 174.59

InChIKey PBEKEFWBLFBSGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.1472

PSA 44.24

MR 40.026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.21659

PM7_Total_Energy_ev -2060.4836

PM7_Electronic_Energy_ev -9849.25323

PM7_Dipole_Debye 1.23983

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 190.23

PM7_COSMO_Volue_cubic_ang 184.5

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 3.241443268416596

OPENEYE_Name 2-chloro-4,6-dimethoxy-pyrimidine

SMILES c1c(nc(nc1OC)Cl)OC

Canonical_SMILES COc1cc(OC)nc(n1)Cl

InChI 1/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3

InChI_3D 1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,11,7,8,9,10/E:(1,2)(4,5)(8,9)(10,11)/rA:18nCCCCCCNNOOClHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s2s5;s3s6;s4;s1;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.732,1.0001,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;

Duplicates CHEMBL5193473

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.sdf

Formula	C₆H₇ClN₂O₂
MW	174.59
InChIKey	PBEKEFWBLFBSGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.1472
PSA	44.24
MR	40.026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.21659
PM7_Total_Energy_ev	-2060.4836
PM7_Electronic_Energy_ev	-9849.25323
PM7_Dipole_Debye	1.23983
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	190.23
PM7_COSMO_Volue_cubic_ang	184.5
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	3.241443268416596
OPENEYE_Name	2-chloro-4,6-dimethoxy-pyrimidine
SMILES	c1c(nc(nc1OC)Cl)OC
Canonical_SMILES	COc1cc(OC)nc(n1)Cl
InChI	1/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3
InChI_3D	1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,11,7,8,9,10/E:(1,2)(4,5)(8,9)(10,11)/rA:18nCCCCCCNNOOClHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s2s5;s3s6;s4;s1;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.732,1.0001,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;
Duplicates	CHEMBL5193473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193473.sdf