CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00491_p0 (520)

Formula C₈H₁₇NO₅

MW 207.23

InChIKey IBAQFPQHRJAVAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.79

logP -3.3242

PSA 104.39

MR 51.076

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.57011

PM7_Total_Energy_ev -2874.36116

PM7_Electronic_Energy_ev -17147.24849

PM7_Dipole_Debye 2.93911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev 1.515

PM7_COSMO_Area_square_ang 226.53

PM7_COSMO_Volue_cubic_ang 244.08

PM7_Electron_Affinity_ev -1.515

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -3.818

PM7_Electronigativity_ev 3.818

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 1.3666907931745733

OPENEYE_Name (1~{R},2~{R},3~{R},4~{R},5~{S})-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

SMILES C1C(C(C(C(N1CCO)CO)O)O)O

Canonical_SMILES OCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O

InChI 1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2

InChI_3D 1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1

AuxInfo 1/0/N:7,8,1,6,5,2,4,3,9,14,13,10,12,11/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s1s5s7;s2;s3;s4;s6;s8;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;0,5.7604,0;-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;1.6824,2.2682,0;.744,2.6139,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;-.433,6.0104,0;

Duplicates DB00491_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.sdf

Formula	C₈H₁₇NO₅
MW	207.23
InChIKey	IBAQFPQHRJAVAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.79
logP	-3.3242
PSA	104.39
MR	51.076
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.57011
PM7_Total_Energy_ev	-2874.36116
PM7_Electronic_Energy_ev	-17147.24849
PM7_Dipole_Debye	2.93911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	1.515
PM7_COSMO_Area_square_ang	226.53
PM7_COSMO_Volue_cubic_ang	244.08
PM7_Electron_Affinity_ev	-1.515
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-3.818
PM7_Electronigativity_ev	3.818
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	1.3666907931745733
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES	C1C(C(C(C(N1CCO)CO)O)O)O
Canonical_SMILES	OCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
InChI	1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
InChI_3D	1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1
AuxInfo	1/0/N:7,8,1,6,5,2,4,3,9,14,13,10,12,11/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s1s5s7;s2;s3;s4;s6;s8;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;0,5.7604,0;-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;1.6824,2.2682,0;.744,2.6139,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;-.433,6.0104,0;
Duplicates	DB00491_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p0.sdf