CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4969_p7 (2086)

Formula C₆H₁₄NO₃

MW 148.18

InChIKey YZNNBIPIQWYLDM-ONHNTSEMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

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 -2.04

logP -1.3946

PSA 77.3

MR 40.0068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.98661

PM7_Total_Energy_ev -1991.76755

PM7_Electronic_Energy_ev -10506.57091

PM7_Dipole_Debye 5.65164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.599

PM7_LUMO_Energy_ev -4.076

PM7_COSMO_Area_square_ang 176.43

PM7_COSMO_Volue_cubic_ang 182.3

PM7_Electron_Affinity_ev 4.076

PM7_Ionization_Energy_ev 14.599

PM7_Energy_Gap_ev 10.523

PM7_Global_Hardness_ev 5.2615

PM7_Global_Softness_ev 0.1900598688586905

PM7_Chemical_Potential_ev -9.3375

PM7_Electronigativity_ev 9.3375

PM7_Back_Donation_Energy_ev -1.315375

PM7_Electrophilicity_ev 8.28555604390383

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(hydroxymethyl)piperidin-1-ium-3,4-diol

SMILES C1C[NH2+]C(C(C1O)O)CO

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

InChI 1/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/fC6H14NO3/h7H/q+1

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

AuxInfo 1/1/N:1,2,6,5,3,4,7,10,8,9/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s5;s3;s4;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/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;-.3221,2.3928,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates ChEBI4969_p7;ChEBI132399_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.sdf

Formula	C₆H₁₄NO₃
MW	148.18
InChIKey	YZNNBIPIQWYLDM-ONHNTSEMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
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	-2.04
logP	-1.3946
PSA	77.3
MR	40.0068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.98661
PM7_Total_Energy_ev	-1991.76755
PM7_Electronic_Energy_ev	-10506.57091
PM7_Dipole_Debye	5.65164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.599
PM7_LUMO_Energy_ev	-4.076
PM7_COSMO_Area_square_ang	176.43
PM7_COSMO_Volue_cubic_ang	182.3
PM7_Electron_Affinity_ev	4.076
PM7_Ionization_Energy_ev	14.599
PM7_Energy_Gap_ev	10.523
PM7_Global_Hardness_ev	5.2615
PM7_Global_Softness_ev	0.1900598688586905
PM7_Chemical_Potential_ev	-9.3375
PM7_Electronigativity_ev	9.3375
PM7_Back_Donation_Energy_ev	-1.315375
PM7_Electrophilicity_ev	8.28555604390383
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)piperidin-1-ium-3,4-diol
SMILES	C1C[NH2+]C(C(C1O)O)CO
Canonical_SMILES	OC[C@H]1[NH2+]CC[C@H]([C@@H]1O)O
InChI	1/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/fC6H14NO3/h7H/q+1
InChI_3D	1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,6,5,3,4,7,10,8,9/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s5;s3;s4;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/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;-.3221,2.3928,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	ChEBI4969_p7;ChEBI132399_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4969_p7.sdf