CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105072_t0 (5272)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey DPVZDRZHJVWNBV-RAIZMQIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 0.1452

PSA 98.5

MR 50.9665

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.72422

PM7_Total_Energy_ev -2602.37267

PM7_Electronic_Energy_ev -13969.77579

PM7_Dipole_Debye 7.0631

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 234.78

PM7_COSMO_Volue_cubic_ang 232.86

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.5677844995140915

OPENEYE_Name 6-(4-hydroxybutylamino)pyrimidine-2,4-diol

SMILES c1c(nc(nc1O)O)NCCCCO

Canonical_SMILES OCCCCNc1cc(O)nc(n1)O

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/h9,13-14H

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;s2d4;d3s4;s2s7;s3;s4;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;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;-.8689,2.0026,0;1.3004,-1.7476,0;2.6037,2.0026,0;-5.1889,-1.5099,0;

Duplicates CHEMBL105072_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	DPVZDRZHJVWNBV-RAIZMQIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	0.1452
PSA	98.5
MR	50.9665
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.72422
PM7_Total_Energy_ev	-2602.37267
PM7_Electronic_Energy_ev	-13969.77579
PM7_Dipole_Debye	7.0631
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	234.78
PM7_COSMO_Volue_cubic_ang	232.86
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.5677844995140915
OPENEYE_Name	6-(4-hydroxybutylamino)pyrimidine-2,4-diol
SMILES	c1c(nc(nc1O)O)NCCCCO
Canonical_SMILES	OCCCCNc1cc(O)nc(n1)O
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/h9,13-14H
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;s2d4;d3s4;s2s7;s3;s4;s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;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;-.8689,2.0026,0;1.3004,-1.7476,0;2.6037,2.0026,0;-5.1889,-1.5099,0;
Duplicates	CHEMBL105072_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105072_t0.sdf