CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194390_p7 (107638)

Formula C₆H₁₄NO₃

MW 148.18

InChIKey QPYJXFZUIJOGNX-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 -2.32

logP -1.5371

PSA 77.3

MR 40.0068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.94359

PM7_Total_Energy_ev -1991.48378

PM7_Electronic_Energy_ev -10476.69483

PM7_Dipole_Debye 6.21723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.171

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 177.25

PM7_COSMO_Volue_cubic_ang 183.34

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 14.171

PM7_Energy_Gap_ev 9.976

PM7_Global_Hardness_ev 4.988

PM7_Global_Softness_ev 0.20048115477145148

PM7_Chemical_Potential_ev -9.183

PM7_Electronigativity_ev 9.183

PM7_Back_Donation_Energy_ev -1.247

PM7_Electrophilicity_ev 8.453036186848436

OPENEYE_Name (3~{R},4~{R},5~{R})-5-(hydroxymethyl)piperidin-1-ium-3,4-diol

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

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

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

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

AuxInfo 1/1/N:1,2,6,3,4,5,7,10,8,9/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s1s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/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;-.3221,2.3928,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;.3221,2.3928,0;

Duplicates ChEBI194390_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.sdf

Formula	C₆H₁₄NO₃
MW	148.18
InChIKey	QPYJXFZUIJOGNX-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	-2.32
logP	-1.5371
PSA	77.3
MR	40.0068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.94359
PM7_Total_Energy_ev	-1991.48378
PM7_Electronic_Energy_ev	-10476.69483
PM7_Dipole_Debye	6.21723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.171
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	177.25
PM7_COSMO_Volue_cubic_ang	183.34
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	14.171
PM7_Energy_Gap_ev	9.976
PM7_Global_Hardness_ev	4.988
PM7_Global_Softness_ev	0.20048115477145148
PM7_Chemical_Potential_ev	-9.183
PM7_Electronigativity_ev	9.183
PM7_Back_Donation_Energy_ev	-1.247
PM7_Electrophilicity_ev	8.453036186848436
OPENEYE_Name	(3~{R},4~{R},5~{R})-5-(hydroxymethyl)piperidin-1-ium-3,4-diol
SMILES	C1C(C(C(C[NH2+]1)O)O)CO
Canonical_SMILES	OC[C@H]1C[NH2+]C[C@H]([C@@H]1O)O
InChI	1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/p+1/fC6H14NO3/h7H/q+1
InChI_3D	1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,6,3,4,5,7,10,8,9/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s1s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s7;/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;-.3221,2.3928,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;.3221,2.3928,0;
Duplicates	ChEBI194390_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194390_p7.sdf