CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110830_p7 (11721)

Formula C₅H₁₂NO₃

MW 134.15

InChIKey RMCNETIHECSPMZ-HZJANNGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP -1.7847

PSA 77.3

MR 35.1998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.08147

PM7_Total_Energy_ev -1841.38044

PM7_Electronic_Energy_ev -9070.35286

PM7_Dipole_Debye 8.55741

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.603

PM7_LUMO_Energy_ev -4.628

PM7_COSMO_Area_square_ang 159.73

PM7_COSMO_Volue_cubic_ang 161.86

PM7_Electron_Affinity_ev 4.628

PM7_Ionization_Energy_ev 14.603

PM7_Energy_Gap_ev 9.975

PM7_Global_Hardness_ev 4.9875

PM7_Global_Softness_ev 0.20050125313283207

PM7_Chemical_Potential_ev -9.6155

PM7_Electronigativity_ev 9.6155

PM7_Back_Donation_Energy_ev -1.246875

PM7_Electrophilicity_ev 9.2689564160401

OPENEYE_Name (3~{R},5~{S})-piperidin-1-ium-3,4,5-triol

SMILES C1C(C(C(C[NH2+]1)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O

InChI 1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/fC5H12NO3/h6H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s6;/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;-.3221,2.3928,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL110830_p7;CHEMBL4586156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.sdf

Formula	C₅H₁₂NO₃
MW	134.15
InChIKey	RMCNETIHECSPMZ-HZJANNGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	-1.7847
PSA	77.3
MR	35.1998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.08147
PM7_Total_Energy_ev	-1841.38044
PM7_Electronic_Energy_ev	-9070.35286
PM7_Dipole_Debye	8.55741
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.603
PM7_LUMO_Energy_ev	-4.628
PM7_COSMO_Area_square_ang	159.73
PM7_COSMO_Volue_cubic_ang	161.86
PM7_Electron_Affinity_ev	4.628
PM7_Ionization_Energy_ev	14.603
PM7_Energy_Gap_ev	9.975
PM7_Global_Hardness_ev	4.9875
PM7_Global_Softness_ev	0.20050125313283207
PM7_Chemical_Potential_ev	-9.6155
PM7_Electronigativity_ev	9.6155
PM7_Back_Donation_Energy_ev	-1.246875
PM7_Electrophilicity_ev	9.2689564160401
OPENEYE_Name	(3~{R},5~{S})-piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C[NH2+]1)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O
InChI	1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/fC5H12NO3/h6H/q+1
InChI_3D	1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/t3-,4+,5+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s6;/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;-.3221,2.3928,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL110830_p7;CHEMBL4586156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110830_p7.sdf