CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194390_p0 (107637)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey QPYJXFZUIJOGNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

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 -2.32

logP -1.7513

PSA 72.72

MR 39.0441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.60512

PM7_Total_Energy_ev -1984.80829

PM7_Electronic_Energy_ev -10194.32134

PM7_Dipole_Debye 1.27251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev 1.905

PM7_COSMO_Area_square_ang 173.65

PM7_COSMO_Volue_cubic_ang 179.21

PM7_Electron_Affinity_ev -1.905

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 11.403

PM7_Global_Hardness_ev 5.7015

PM7_Global_Softness_ev 0.17539244058581074

PM7_Chemical_Potential_ev -3.7965

PM7_Electronigativity_ev 3.7965

PM7_Back_Donation_Energy_ev -1.425375

PM7_Electrophilicity_ev 1.264001775848461

OPENEYE_Name (3~{R},4~{R},5~{R})-5-(hydroxymethyl)piperidine-3,4-diol

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

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

InChI 1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2

InChI_3D 1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

AuxInfo 1/0/N:1,2,6,3,4,5,7,10,8,9/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s1s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.4629,-1.1481,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;-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;-.9927,-1.3182,0;-1.933,-.978,0;0,2.5104,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;

Duplicates ChEBI194390_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	QPYJXFZUIJOGNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
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	-2.32
logP	-1.7513
PSA	72.72
MR	39.0441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.60512
PM7_Total_Energy_ev	-1984.80829
PM7_Electronic_Energy_ev	-10194.32134
PM7_Dipole_Debye	1.27251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	1.905
PM7_COSMO_Area_square_ang	173.65
PM7_COSMO_Volue_cubic_ang	179.21
PM7_Electron_Affinity_ev	-1.905
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	11.403
PM7_Global_Hardness_ev	5.7015
PM7_Global_Softness_ev	0.17539244058581074
PM7_Chemical_Potential_ev	-3.7965
PM7_Electronigativity_ev	3.7965
PM7_Back_Donation_Energy_ev	-1.425375
PM7_Electrophilicity_ev	1.264001775848461
OPENEYE_Name	(3~{R},4~{R},5~{R})-5-(hydroxymethyl)piperidine-3,4-diol
SMILES	C1C(C(C(CN1)O)O)CO
Canonical_SMILES	OC[C@H]1CNC[C@H]([C@@H]1O)O
InChI	1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2
InChI_3D	1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,6,3,4,5,7,10,8,9/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s1s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.4629,-1.1481,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;-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;-.9927,-1.3182,0;-1.933,-.978,0;0,2.5104,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;
Duplicates	ChEBI194390_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p0.sdf