CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03354 (3639)

Formula C₉H₁₄N₂O₆

MW 246.22

InChIKey HCSFWJQLIPWUFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -2.1071

PSA 129.07

MR 51.8832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.40329

PM7_Total_Energy_ev -3437.4045

PM7_Electronic_Energy_ev -21299.70546

PM7_Dipole_Debye 2.45527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 251.36

PM7_COSMO_Volue_cubic_ang 268.24

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 3.116435022677973

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)tetrahydropyran-3,4,5-triol

SMILES c1(nnc(o1)C)C2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nnc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3

InChI_3D 1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/0/N:8,9,2,7,6,5,4,3,1,11,10,17,16,15,14,12,13/rA:31cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7;d1;d2s10;s1s2;s3s7;s4;s5;s6;s9;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s14;s15;s16;s17;/rC:;-1.6198,0,0;1.6651,.5384,0;1.8016,-.4574,0;2.7287,-.8325,0;3.5206,-.2218,0;3.384,.7741,0;-2.571,.3086,0;3.7604,2.4832,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;2.4556,1.1593,0;1.4353,-2.1687,0;4.0241,-2.0091,0;5.1872,.3118,0;3.9754,3.4598,0;1.4301,.9798,0;1.302,-.4388,0;2.4627,-1.2559,0;3.753,-.6645,0;3.8836,.754,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;3.2721,2.5907,0;4.2487,2.3757,0;.9596,-2.3225,0;3.918,-2.4977,0;5.5574,-.0244,0;3.6063,3.7971,0;

Duplicates DB03354

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.sdf

Formula	C₉H₁₄N₂O₆
MW	246.22
InChIKey	HCSFWJQLIPWUFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-2.1071
PSA	129.07
MR	51.8832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.40329
PM7_Total_Energy_ev	-3437.4045
PM7_Electronic_Energy_ev	-21299.70546
PM7_Dipole_Debye	2.45527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	251.36
PM7_COSMO_Volue_cubic_ang	268.24
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	3.116435022677973
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)tetrahydropyran-3,4,5-triol
SMILES	c1(nnc(o1)C)C2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nnc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3
InChI_3D	1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/0/N:8,9,2,7,6,5,4,3,1,11,10,17,16,15,14,12,13/rA:31cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7;d1;d2s10;s1s2;s3s7;s4;s5;s6;s9;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s14;s15;s16;s17;/rC:;-1.6198,0,0;1.6651,.5384,0;1.8016,-.4574,0;2.7287,-.8325,0;3.5206,-.2218,0;3.384,.7741,0;-2.571,.3086,0;3.7604,2.4832,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;2.4556,1.1593,0;1.4353,-2.1687,0;4.0241,-2.0091,0;5.1872,.3118,0;3.9754,3.4598,0;1.4301,.9798,0;1.302,-.4388,0;2.4627,-1.2559,0;3.753,-.6645,0;3.8836,.754,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;3.2721,2.5907,0;4.2487,2.3757,0;.9596,-2.3225,0;3.918,-2.4977,0;5.5574,-.0244,0;3.6063,3.7971,0;
Duplicates	DB03354
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03354.sdf