CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03206_p0 (3479)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey LXBIFEVIBLOUGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -2.638

PSA 92.95

MR 40.2059

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.71046

PM7_Total_Energy_ev -2280.00194

PM7_Electronic_Energy_ev -12032.20099

PM7_Dipole_Debye 4.17865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev 1.423

PM7_COSMO_Area_square_ang 181.06

PM7_COSMO_Volue_cubic_ang 189.28

PM7_Electron_Affinity_ev -1.423

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 11.294

PM7_Global_Hardness_ev 5.647

PM7_Global_Softness_ev 0.17708517797060386

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.41175

PM7_Electrophilicity_ev 1.5797924561714185

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)piperidine-3,4,5-triol

SMILES C1C(C(C(C(N1)CO)O)O)O

Canonical_SMILES OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2

InChI_3D 1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:1,6,5,2,4,3,7,11,8,10,9/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;0,2.5104,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB03206_p0;DB03955_p0;DB05018_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	LXBIFEVIBLOUGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-2.638
PSA	92.95
MR	40.2059
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.71046
PM7_Total_Energy_ev	-2280.00194
PM7_Electronic_Energy_ev	-12032.20099
PM7_Dipole_Debye	4.17865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	1.423
PM7_COSMO_Area_square_ang	181.06
PM7_COSMO_Volue_cubic_ang	189.28
PM7_Electron_Affinity_ev	-1.423
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	11.294
PM7_Global_Hardness_ev	5.647
PM7_Global_Softness_ev	0.17708517797060386
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.41175
PM7_Electrophilicity_ev	1.5797924561714185
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES	C1C(C(C(C(N1)CO)O)O)O
Canonical_SMILES	OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2
InChI_3D	1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:1,6,5,2,4,3,7,11,8,10,9/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;0,2.5104,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB03206_p0;DB03955_p0;DB05018_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p0.sdf