CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110830_p0 (11720)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey RMCNETIHECSPMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP -1.9989

PSA 72.72

MR 34.2371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.81465

PM7_Total_Energy_ev -1834.94642

PM7_Electronic_Energy_ev -8808.56963

PM7_Dipole_Debye 3.11106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev 1.671

PM7_COSMO_Area_square_ang 157.26

PM7_COSMO_Volue_cubic_ang 158.71

PM7_Electron_Affinity_ev -1.671

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 11.454

PM7_Global_Hardness_ev 5.727

PM7_Global_Softness_ev 0.17461148943600488

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.43175

PM7_Electrophilicity_ev 1.4362786799371399

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

SMILES C1C(C(C(CN1)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)CNC[C@H]1O

InChI 1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2

InChI_3D 1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(7,8)/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;0,2.5104,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;

Duplicates CHEMBL110830_p0;CHEMBL4586156_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	RMCNETIHECSPMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	-1.9989
PSA	72.72
MR	34.2371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.81465
PM7_Total_Energy_ev	-1834.94642
PM7_Electronic_Energy_ev	-8808.56963
PM7_Dipole_Debye	3.11106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	1.671
PM7_COSMO_Area_square_ang	157.26
PM7_COSMO_Volue_cubic_ang	158.71
PM7_Electron_Affinity_ev	-1.671
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	11.454
PM7_Global_Hardness_ev	5.727
PM7_Global_Softness_ev	0.17461148943600488
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.43175
PM7_Electrophilicity_ev	1.4362786799371399
OPENEYE_Name	(3~{R},5~{S})-piperidine-3,4,5-triol
SMILES	C1C(C(C(CN1)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)CNC[C@H]1O
InChI	1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2
InChI_3D	1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(7,8)/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;0,2.5104,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;
Duplicates	CHEMBL110830_p0;CHEMBL4586156_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p0.sdf