CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4969_p0 (2085)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey YZNNBIPIQWYLDM-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 -2.04

logP -1.6088

PSA 72.72

MR 39.0441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.97319

PM7_Total_Energy_ev -1984.65031

PM7_Electronic_Energy_ev -10180.84669

PM7_Dipole_Debye 3.20855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev 1.946

PM7_COSMO_Area_square_ang 175.7

PM7_COSMO_Volue_cubic_ang 180.14

PM7_Electron_Affinity_ev -1.946

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 11.302

PM7_Global_Hardness_ev 5.651

PM7_Global_Softness_ev 0.1769598301185631

PM7_Chemical_Potential_ev -3.705

PM7_Electronigativity_ev 3.705

PM7_Back_Donation_Energy_ev -1.41275

PM7_Electrophilicity_ev 1.2145660060166341

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(hydroxymethyl)piperidine-3,4-diol

SMILES C1CNC(C(C1O)O)CO

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

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

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

AuxInfo 1/0/N:1,2,6,5,3,4,7,10,8,9/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s5;s3;s4;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.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;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI4969_p0;ChEBI132399_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	YZNNBIPIQWYLDM-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	-2.04
logP	-1.6088
PSA	72.72
MR	39.0441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.97319
PM7_Total_Energy_ev	-1984.65031
PM7_Electronic_Energy_ev	-10180.84669
PM7_Dipole_Debye	3.20855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	1.946
PM7_COSMO_Area_square_ang	175.7
PM7_COSMO_Volue_cubic_ang	180.14
PM7_Electron_Affinity_ev	-1.946
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	11.302
PM7_Global_Hardness_ev	5.651
PM7_Global_Softness_ev	0.1769598301185631
PM7_Chemical_Potential_ev	-3.705
PM7_Electronigativity_ev	3.705
PM7_Back_Donation_Energy_ev	-1.41275
PM7_Electrophilicity_ev	1.2145660060166341
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)piperidine-3,4-diol
SMILES	C1CNC(C(C1O)O)CO
Canonical_SMILES	OC[C@H]1NCC[C@H]([C@@H]1O)O
InChI	1/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2
InChI_3D	1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,6,5,3,4,7,10,8,9/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s5;s3;s4;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.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;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI4969_p0;ChEBI132399_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p0.sdf