CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109792 (10551)

Formula C₇H₉ClN₂O₄

MW 220.61

InChIKey IRBWPPLZXNTYMN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -0.8436

PSA 84.32

MR 49.4555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.98404

PM7_Total_Energy_ev -2801.72733

PM7_Electronic_Energy_ev -14685.92798

PM7_Dipole_Debye 6.61203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 229.11

PM7_COSMO_Volue_cubic_ang 230.4

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 3.000595763656633

OPENEYE_Name 5-chloro-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1COCCO)Cl

Canonical_SMILES OCCOCn1cc(Cl)c(=O)[nH]c1=O

InChI 1/C7H9ClN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)/f/h9H

InChI_3D 1S/C7H9ClN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)

AuxInfo 1/1/N:5,6,1,7,2,3,4,14,8,9,12,10,11,13/F:m/rA:23nCCCCCCCNNOOOOClHHHHHHHHH/rB:d1;s2;;;s5;;s3s4;s1s4s7;d3;d4;s5;s6s7;s2;s1;s5;s5;s6;s6;s7;s7;s8;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-.8653,-.5012,0;-.4337,1.2538,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;

Duplicates CHEMBL109792

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.sdf

Formula	C₇H₉ClN₂O₄
MW	220.61
InChIKey	IRBWPPLZXNTYMN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-0.8436
PSA	84.32
MR	49.4555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.98404
PM7_Total_Energy_ev	-2801.72733
PM7_Electronic_Energy_ev	-14685.92798
PM7_Dipole_Debye	6.61203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	229.11
PM7_COSMO_Volue_cubic_ang	230.4
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	3.000595763656633
OPENEYE_Name	5-chloro-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1COCCO)Cl
Canonical_SMILES	OCCOCn1cc(Cl)c(=O)[nH]c1=O
InChI	1/C7H9ClN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)/f/h9H
InChI_3D	1S/C7H9ClN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)
AuxInfo	1/1/N:5,6,1,7,2,3,4,14,8,9,12,10,11,13/F:m/rA:23nCCCCCCCNNOOOOClHHHHHHHHH/rB:d1;s2;;;s5;;s3s4;s1s4s7;d3;d4;s5;s6s7;s2;s1;s5;s5;s6;s6;s7;s7;s8;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-.8653,-.5012,0;-.4337,1.2538,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;
Duplicates	CHEMBL109792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109792.sdf