CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112204 (13365)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey ZHTKIUNJQDRMKA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -0.3539

PSA 75.09

MR 55.1935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.30514

PM7_Total_Energy_ev -2648.60143

PM7_Electronic_Energy_ev -15373.40456

PM7_Dipole_Debye 5.06055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 227.16

PM7_COSMO_Volue_cubic_ang 240.81

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 2.8294771611526146

OPENEYE_Name 1-[(1~{S},4~{R})-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

SMILES c1cn(c(=O)[nH]c1=O)C2C=CC(C2)CO

Canonical_SMILES OC[C@@H]1C[C@@H](C=C1)n1ccc(=O)[nH]c1=O

InChI 1/C10H12N2O3/c13-6-7-1-2-8(5-7)12-4-3-9(14)11-10(12)15/h1-4,7-8,13H,5-6H2,(H,11,14,15)/f/h11H

InChI_3D 1S/C10H12N2O3/c13-6-7-1-2-8(5-7)12-4-3-9(14)11-10(12)15/h1-4,7-8,13H,5-6H2,(H,11,14,15)/t7-,8+/m0/s1

AuxInfo 1/1/N:2,3,1,4,7,10,8,9,5,6,11,12,15,13,14/F:m/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2s7;s3s7;s8;s5s6;s4s6s9;d5;d6;s10;s1;s2;s3;s4;s7;s7;s8;s9;s10;s10;s11;s15;/rC:;-.5337,4.0711,0;-.1269,3.1561,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,4.2401,0;.2096,4.7426,0;.8674,3.2626,0;-1.0921,5.9122,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.8359,6.5806,0;-.4327,-.2506,0;-1.0228,4.1748,0;-.3766,2.7229,0;-.4337,1.2538,0;1.5544,4.0843,0;1.2834,4.6966,0;.5033,5.1472,0;1.3646,3.2093,0;-.7579,6.2842,0;-1.4263,5.5403,0;2.1675,-.2506,0;-1.7325,7.0698,0;

Duplicates CHEMBL112204

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	ZHTKIUNJQDRMKA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-0.3539
PSA	75.09
MR	55.1935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.30514
PM7_Total_Energy_ev	-2648.60143
PM7_Electronic_Energy_ev	-15373.40456
PM7_Dipole_Debye	5.06055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	227.16
PM7_COSMO_Volue_cubic_ang	240.81
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	2.8294771611526146
OPENEYE_Name	1-[(1~{S},4~{R})-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C=CC(C2)CO
Canonical_SMILES	OC[C@@H]1C[C@@H](C=C1)n1ccc(=O)[nH]c1=O
InChI	1/C10H12N2O3/c13-6-7-1-2-8(5-7)12-4-3-9(14)11-10(12)15/h1-4,7-8,13H,5-6H2,(H,11,14,15)/f/h11H
InChI_3D	1S/C10H12N2O3/c13-6-7-1-2-8(5-7)12-4-3-9(14)11-10(12)15/h1-4,7-8,13H,5-6H2,(H,11,14,15)/t7-,8+/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,10,8,9,5,6,11,12,15,13,14/F:m/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2s7;s3s7;s8;s5s6;s4s6s9;d5;d6;s10;s1;s2;s3;s4;s7;s7;s8;s9;s10;s10;s11;s15;/rC:;-.5337,4.0711,0;-.1269,3.1561,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,4.2401,0;.2096,4.7426,0;.8674,3.2626,0;-1.0921,5.9122,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.8359,6.5806,0;-.4327,-.2506,0;-1.0228,4.1748,0;-.3766,2.7229,0;-.4337,1.2538,0;1.5544,4.0843,0;1.2834,4.6966,0;.5033,5.1472,0;1.3646,3.2093,0;-.7579,6.2842,0;-1.4263,5.5403,0;2.1675,-.2506,0;-1.7325,7.0698,0;
Duplicates	CHEMBL112204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112204.sdf