CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12484_s0 (10250)

Formula C₉H₁₆N₂O₆

MW 248.24

InChIKey UCKYOOZPSJFJIZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -2.5742

PSA 122.49

MR 60.9979

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.47097

PM7_Total_Energy_ev -3466.00226

PM7_Electronic_Energy_ev -22394.77439

PM7_Dipole_Debye 5.54307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 244.24

PM7_COSMO_Volue_cubic_ang 272.72

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 1.8162660015611278

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

SMILES C1(=O)NC(CCN1C2C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC[C@@H](NC1=O)O

InChI 1/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/f/h10H

InChI_3D 1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m1/s1

AuxInfo 1/1/N:2,3,9,6,8,4,5,7,1,10,11,17,16,14,15,12,13/F:m/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2;s6;s1s8;s1s3s7;d1;s6s7;s4;s5;s8;s9;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s10;s14;s15;s16;s17;/rC:1.7348,1.0051,0;;0,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;.8674,-.4976,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;1.5095,-1.2642,0;4.6543,1.9549,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;.5464,-.8809,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;1.338,-1.7339,0;5.0867,2.206,0;

Duplicates DB12484_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.sdf

Formula	C₉H₁₆N₂O₆
MW	248.24
InChIKey	UCKYOOZPSJFJIZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-2.5742
PSA	122.49
MR	60.9979
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.47097
PM7_Total_Energy_ev	-3466.00226
PM7_Electronic_Energy_ev	-22394.77439
PM7_Dipole_Debye	5.54307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	244.24
PM7_COSMO_Volue_cubic_ang	272.72
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	1.8162660015611278
OPENEYE_Name	(4~{S})-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-hexahydropyrimidin-2-one
SMILES	C1(=O)NC(CCN1C2C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC[C@@H](NC1=O)O
InChI	1/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/f/h10H
InChI_3D	1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m1/s1
AuxInfo	1/1/N:2,3,9,6,8,4,5,7,1,10,11,17,16,14,15,12,13/F:m/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2;s6;s1s8;s1s3s7;d1;s6s7;s4;s5;s8;s9;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s10;s14;s15;s16;s17;/rC:1.7348,1.0051,0;;0,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;.8674,-.4976,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;1.5095,-1.2642,0;4.6543,1.9549,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;.5464,-.8809,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;1.338,-1.7339,0;5.0867,2.206,0;
Duplicates	DB12484_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12484_s0.sdf