CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103834_t0 (3947)

Formula C₈H₁₃N₅O₄

MW 243.22

InChIKey DTLKXAXBNAYURJ-SJEQUDGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP 0.9258

PSA 153.95

MR 60.5894

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.91119

PM7_Total_Energy_ev -3267.62843

PM7_Electronic_Energy_ev -19678.16919

PM7_Dipole_Debye 6.24729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 259.32

PM7_COSMO_Volue_cubic_ang 266.41

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 3.4270380768356445

OPENEYE_Name 2-amino-6-(4-hydroxybutylamino)-5-nitro-pyrimidin-4-ol

SMILES c1(c(nc(nc1O)N)NCCCCO)[N+](=O)[O-]

Canonical_SMILES OCCCCNc1nc(N)nc(c1[N](=O)O)O

InChI 1/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15)/f/h10,15H,9H2

InChI_3D 1S/C8H14N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H,16,17)(H4,9,10,11,12,15)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,11,12,9,10,13,17,16,14,15/E:(16,17)/F:m/E:m/CRV:13.5/rA:30nCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s4;s2s7;s1;s13;d13;s3;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8732,3.5026,0;-.8761,4.5026,0;-.8704,2.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.8674,-1.4976,0;-.8819,6.5026,0;-1.3732,3.5011,0;-.3732,3.504,0;-.3761,4.504,0;-1.3761,4.5011,0;-1.3704,2.5011,0;-.3704,2.504,0;-.379,5.504,0;-1.379,5.5011,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-.4496,6.7538,0;

Duplicates CHEMBL103834_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.sdf

Formula	C₈H₁₃N₅O₄
MW	243.22
InChIKey	DTLKXAXBNAYURJ-SJEQUDGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	0.9258
PSA	153.95
MR	60.5894
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.91119
PM7_Total_Energy_ev	-3267.62843
PM7_Electronic_Energy_ev	-19678.16919
PM7_Dipole_Debye	6.24729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	259.32
PM7_COSMO_Volue_cubic_ang	266.41
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	3.4270380768356445
OPENEYE_Name	2-amino-6-(4-hydroxybutylamino)-5-nitro-pyrimidin-4-ol
SMILES	c1(c(nc(nc1O)N)NCCCCO)[N+](=O)[O-]
Canonical_SMILES	OCCCCNc1nc(N)nc(c1[N](=O)O)O
InChI	1/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15)/f/h10,15H,9H2
InChI_3D	1S/C8H14N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H,16,17)(H4,9,10,11,12,15)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,11,12,9,10,13,17,16,14,15/E:(16,17)/F:m/E:m/CRV:13.5/rA:30nCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s4;s2s7;s1;s13;d13;s3;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8732,3.5026,0;-.8761,4.5026,0;-.8704,2.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.8674,-1.4976,0;-.8819,6.5026,0;-1.3732,3.5011,0;-.3732,3.504,0;-.3761,4.504,0;-1.3761,4.5011,0;-1.3704,2.5011,0;-.3704,2.504,0;-.379,5.504,0;-1.379,5.5011,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-.4496,6.7538,0;
Duplicates	CHEMBL103834_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103834_t0.sdf