CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01262 (1490)

Formula C₈H₁₂N₄O₄

MW 228.21

InChIKey XAUDJQYHKZQPEU-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -1.5576

PSA 123.49

MR 52.481

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.02422

PM7_Total_Energy_ev -3070.17076

PM7_Electronic_Energy_ev -18477.45797

PM7_Dipole_Debye 7.04993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 231.06

PM7_COSMO_Volue_cubic_ang 246.83

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.3725

PM7_Electronigativity_ev 5.3725

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 3.0748648396718865

OPENEYE_Name 4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one

SMILES c1nc(nc(=O)n1C2CC(C(O2)CO)O)N

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc(nc1=O)N

InChI 1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/f/h9H2

InChI_3D 1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:4,8,1,5,6,7,2,3,12,9,10,11,16,15,13,14/F:m/rA:28cCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;d1s2;d2s3;s1s3s7;s2;d3;s6s7;s5;s8;s1;s4;s4;s5;s6;s7;s8;s8;s12;s12;s15;s16;/rC:;.8675,-1.5027,0;1.735,0,0;1.0794,2.4849,0;.2127,2.9869,0;-.5341,2.3196,0;.8675,1.5077,0;-2.0518,1.4484,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,-2.5027,0;2.6025,.4974,0;-.1272,1.4011,0;-1.0842,4.1618,0;-2.9191,.9505,0;-.4337,.2487,0;1.2838,2.9412,0;1.5544,2.3289,0;.5075,3.3908,0;-.8267,2.725,0;1.3647,1.4544,0;-1.8029,1.0147,0;-2.3008,1.882,0;1.3005,-2.7527,0;.4345,-2.7527,0;-.9788,4.6506,0;-2.9204,.4505,0;

Duplicates DB01262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.sdf

Formula	C₈H₁₂N₄O₄
MW	228.21
InChIKey	XAUDJQYHKZQPEU-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-1.5576
PSA	123.49
MR	52.481
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.02422
PM7_Total_Energy_ev	-3070.17076
PM7_Electronic_Energy_ev	-18477.45797
PM7_Dipole_Debye	7.04993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	231.06
PM7_COSMO_Volue_cubic_ang	246.83
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.3725
PM7_Electronigativity_ev	5.3725
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	3.0748648396718865
OPENEYE_Name	4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one
SMILES	c1nc(nc(=O)n1C2CC(C(O2)CO)O)N
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc(nc1=O)N
InChI	1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/f/h9H2
InChI_3D	1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:4,8,1,5,6,7,2,3,12,9,10,11,16,15,13,14/F:m/rA:28cCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;d1s2;d2s3;s1s3s7;s2;d3;s6s7;s5;s8;s1;s4;s4;s5;s6;s7;s8;s8;s12;s12;s15;s16;/rC:;.8675,-1.5027,0;1.735,0,0;1.0794,2.4849,0;.2127,2.9869,0;-.5341,2.3196,0;.8675,1.5077,0;-2.0518,1.4484,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,-2.5027,0;2.6025,.4974,0;-.1272,1.4011,0;-1.0842,4.1618,0;-2.9191,.9505,0;-.4337,.2487,0;1.2838,2.9412,0;1.5544,2.3289,0;.5075,3.3908,0;-.8267,2.725,0;1.3647,1.4544,0;-1.8029,1.0147,0;-2.3008,1.882,0;1.3005,-2.7527,0;.4345,-2.7527,0;-.9788,4.6506,0;-2.9204,.4505,0;
Duplicates	DB01262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01262.sdf