CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105072_t1 (5273)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey DPVZDRZHJVWNBV-WGAPVGRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.6794

PSA 97.98

MR 52.5719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.6931

PM7_Total_Energy_ev -2603.37117

PM7_Electronic_Energy_ev -13982.25555

PM7_Dipole_Debye 8.06113

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 234.71

PM7_COSMO_Volue_cubic_ang 233.64

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 2.3563403426791276

OPENEYE_Name 6-(4-hydroxybutylamino)-1~{H}-pyrimidine-2,4-dione

SMILES c1c([nH]c(=O)[nH]c1=O)NCCCCO

Canonical_SMILES OCCCCNc1cc(=O)[nH]c(=O)[nH]1

InChI 1/C8H13N3O3/c12-4-2-1-3-9-6-5-7(13)11-8(14)10-6/h5,12H,1-4H2,(H3,9,10,11,13,14)/f/h9-11H

InChI_3D 1S/C8H13N3O3/c12-4-2-1-3-9-6-5-7(13)11-8(14)10-6/h5,12H,1-4H2,(H3,9,10,11,13,14)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,11,9,10,14,12,13/F:m/rA:27nCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2s4;s3s4;s2s7;d3;d4;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.1904,-1.0099,0;-.4327,-.2506,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-4.0745,-.9397,0;-4.577,-.0751,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-5.1889,-1.5099,0;

Duplicates CHEMBL105072_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	DPVZDRZHJVWNBV-WGAPVGRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.6794
PSA	97.98
MR	52.5719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.6931
PM7_Total_Energy_ev	-2603.37117
PM7_Electronic_Energy_ev	-13982.25555
PM7_Dipole_Debye	8.06113
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	234.71
PM7_COSMO_Volue_cubic_ang	233.64
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	2.3563403426791276
OPENEYE_Name	6-(4-hydroxybutylamino)-1~{H}-pyrimidine-2,4-dione
SMILES	c1c([nH]c(=O)[nH]c1=O)NCCCCO
Canonical_SMILES	OCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChI	1/C8H13N3O3/c12-4-2-1-3-9-6-5-7(13)11-8(14)10-6/h5,12H,1-4H2,(H3,9,10,11,13,14)/f/h9-11H
InChI_3D	1S/C8H13N3O3/c12-4-2-1-3-9-6-5-7(13)11-8(14)10-6/h5,12H,1-4H2,(H3,9,10,11,13,14)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,11,9,10,14,12,13/F:m/rA:27nCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2s4;s3s4;s2s7;d3;d4;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.1904,-1.0099,0;-.4327,-.2506,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-4.0745,-.9397,0;-4.577,-.0751,0;.8674,2.0126,0;2.1675,-.2506,0;-.8689,2.0026,0;-5.1889,-1.5099,0;
Duplicates	CHEMBL105072_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t1.sdf