CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02742 (3014)

Formula C₈H₁₂N₂O₆

MW 232.19

InChIKey OIURYJWYVIAOCW-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.45

logP -4.0052

PSA 130.33

MR 54.9169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.72923

PM7_Total_Energy_ev -3288.59448

PM7_Electronic_Energy_ev -20152.55483

PM7_Dipole_Debye 9.09538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 220.46

PM7_COSMO_Volue_cubic_ang 248.08

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 9.768

PM7_Global_Hardness_ev 4.884

PM7_Global_Softness_ev 0.20475020475020475

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.221

PM7_Electrophilicity_ev 2.442

OPENEYE_Name (5~{R},6~{R},7~{S},8~{R},8~{a}~{S})-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8~{a}-hexahydroimidazo[1,2-a]pyridine-2,3-dione

SMILES C1(=O)C(=O)N2C(C(C(C(C2N1)O)O)O)CO

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O

InChI 1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/f/h9H

InChI_3D 1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1

AuxInfo 1/1/N:8,6,4,3,5,7,1,2,9,10,16,14,13,15,11,12/F:m/rA:28cCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7;s2s6s7;d1;d2;s3;s4;s5;s8;s3;s4;s5;s6;s7;s8;s8;s9;s13;s14;s15;s16;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.5095,-2.2708,0;2.6938,.311,0;1.736,-1.0071,0;4.2858,-.5035,0;3.0028,-2.2695,0;-1.7228,-.3072,0;-.5955,-2.6514,0;-.2595,1.8463,0;2.151,-3.038,0;-.1728,.4692,0;-.4925,-.9194,0;1.1901,.8903,0;.5468,-1.8869,0;1.3023,-.2487,0;1.1259,-2.5916,0;1.8931,-1.9501,0;2.8483,.7865,0;-2.045,.0752,0;-1.0877,-2.7391,0;-.0894,2.3165,0;1.9792,-3.5075,0;

Duplicates DB02742

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.sdf

Formula	C₈H₁₂N₂O₆
MW	232.19
InChIKey	OIURYJWYVIAOCW-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.45
logP	-4.0052
PSA	130.33
MR	54.9169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.72923
PM7_Total_Energy_ev	-3288.59448
PM7_Electronic_Energy_ev	-20152.55483
PM7_Dipole_Debye	9.09538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	220.46
PM7_COSMO_Volue_cubic_ang	248.08
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	9.768
PM7_Global_Hardness_ev	4.884
PM7_Global_Softness_ev	0.20475020475020475
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.221
PM7_Electrophilicity_ev	2.442
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{R},8~{a}~{S})-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8~{a}-hexahydroimidazo[1,2-a]pyridine-2,3-dione
SMILES	C1(=O)C(=O)N2C(C(C(C(C2N1)O)O)O)CO
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O
InChI	1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/f/h9H
InChI_3D	1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
AuxInfo	1/1/N:8,6,4,3,5,7,1,2,9,10,16,14,13,15,11,12/F:m/rA:28cCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7;s2s6s7;d1;d2;s3;s4;s5;s8;s3;s4;s5;s6;s7;s8;s8;s9;s13;s14;s15;s16;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.5095,-2.2708,0;2.6938,.311,0;1.736,-1.0071,0;4.2858,-.5035,0;3.0028,-2.2695,0;-1.7228,-.3072,0;-.5955,-2.6514,0;-.2595,1.8463,0;2.151,-3.038,0;-.1728,.4692,0;-.4925,-.9194,0;1.1901,.8903,0;.5468,-1.8869,0;1.3023,-.2487,0;1.1259,-2.5916,0;1.8931,-1.9501,0;2.8483,.7865,0;-2.045,.0752,0;-1.0877,-2.7391,0;-.0894,2.3165,0;1.9792,-3.5075,0;
Duplicates	DB02742
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02742.sdf