CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16945_s0_p7 (13231)

Formula C₈H₁₃N₄O

MW 181.22

InChIKey IPKFWLRXFSUTDZ-PWANCGLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.3257

PSA 74.8

MR 56.0344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.21924

PM7_Total_Energy_ev -2189.86658

PM7_Electronic_Energy_ev -12665.89994

PM7_Dipole_Debye 13.92905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.879

PM7_LUMO_Energy_ev -4.872

PM7_COSMO_Area_square_ang 214.34

PM7_COSMO_Volue_cubic_ang 216.34

PM7_Electron_Affinity_ev 4.872

PM7_Ionization_Energy_ev 13.879

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -9.3755

PM7_Electronigativity_ev 9.3755

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 9.759076301765294

OPENEYE_Name 3-ethyl-5-[(5~{S})-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-1,2,4-oxadiazole

SMILES c1(nc(no1)CC)C2C[NH+]=CNC2

Canonical_SMILES CCc1noc(n1)[C@H]1CNC=[NH]C1

InChI 1/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/p+1/fC8H13N4O/h9-10H/q+1

InChI_3D 1S/C8H13N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6,9-10H,2-4H2,1H3

AuxInfo 1/1/N:7,8,4,5,3,6,2,1,11,12,9,10,13/E:(3,4)(9,10)/F:m/E:m/rA:26cCCCCCCCCNNN+NOHHHHHHHHHHHHH/rB:;;;;s1s4s5;;s2s7;d1s2;d2;d3s4;s3s5;s1s10;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s12;s11;/rC:-.5955,-1.6456,0;-1.5905,-2.921,0;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;;-3.8701,-4.4593,0;-3.0411,-3.8999,0;-1.557,-1.92,0;-.6497,-3.2645,0;.8674,1.5126,0;1.7348,0,0;-.0321,-2.4722,0;2.1685,1.2538,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;-4.1497,-4.0448,0;-4.2845,-4.739,0;-3.5904,-4.8737,0;-2.7614,-4.3143,0;-3.3208,-3.4854,0;2.1675,-.2506,0;.8674,2.0126,0;

Duplicates DB16945_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.sdf

Formula	C₈H₁₃N₄O
MW	181.22
InChIKey	IPKFWLRXFSUTDZ-PWANCGLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.3257
PSA	74.8
MR	56.0344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.21924
PM7_Total_Energy_ev	-2189.86658
PM7_Electronic_Energy_ev	-12665.89994
PM7_Dipole_Debye	13.92905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.879
PM7_LUMO_Energy_ev	-4.872
PM7_COSMO_Area_square_ang	214.34
PM7_COSMO_Volue_cubic_ang	216.34
PM7_Electron_Affinity_ev	4.872
PM7_Ionization_Energy_ev	13.879
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-9.3755
PM7_Electronigativity_ev	9.3755
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	9.759076301765294
OPENEYE_Name	3-ethyl-5-[(5~{S})-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-1,2,4-oxadiazole
SMILES	c1(nc(no1)CC)C2C[NH+]=CNC2
Canonical_SMILES	CCc1noc(n1)[C@H]1CNC=[NH]C1
InChI	1/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/p+1/fC8H13N4O/h9-10H/q+1
InChI_3D	1S/C8H13N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6,9-10H,2-4H2,1H3
AuxInfo	1/1/N:7,8,4,5,3,6,2,1,11,12,9,10,13/E:(3,4)(9,10)/F:m/E:m/rA:26cCCCCCCCCNNN+NOHHHHHHHHHHHHH/rB:;;;;s1s4s5;;s2s7;d1s2;d2;d3s4;s3s5;s1s10;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s12;s11;/rC:-.5955,-1.6456,0;-1.5905,-2.921,0;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;;-3.8701,-4.4593,0;-3.0411,-3.8999,0;-1.557,-1.92,0;-.6497,-3.2645,0;.8674,1.5126,0;1.7348,0,0;-.0321,-2.4722,0;2.1685,1.2538,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;-4.1497,-4.0448,0;-4.2845,-4.739,0;-3.5904,-4.8737,0;-2.7614,-4.3143,0;-3.3208,-3.4854,0;2.1675,-.2506,0;.8674,2.0126,0;
Duplicates	DB16945_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p7.sdf