CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03206_p7 (3480)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey LXBIFEVIBLOUGU-YGEPOTBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -2.4238

PSA 97.53

MR 41.1686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.45087

PM7_Total_Energy_ev -2286.79556

PM7_Electronic_Energy_ev -12273.8859

PM7_Dipole_Debye 5.57172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.632

PM7_LUMO_Energy_ev -4.358

PM7_COSMO_Area_square_ang 185.39

PM7_COSMO_Volue_cubic_ang 194.72

PM7_Electron_Affinity_ev 4.358

PM7_Ionization_Energy_ev 14.632

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -9.495

PM7_Electronigativity_ev 9.495

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 8.7750656998248

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol

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

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

InChI 1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,6,5,2,4,3,7,11,8,10,9/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.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;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates DB03206_p7;DB03955_p7;DB05018_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	LXBIFEVIBLOUGU-YGEPOTBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-2.4238
PSA	97.53
MR	41.1686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.45087
PM7_Total_Energy_ev	-2286.79556
PM7_Electronic_Energy_ev	-12273.8859
PM7_Dipole_Debye	5.57172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.632
PM7_LUMO_Energy_ev	-4.358
PM7_COSMO_Area_square_ang	185.39
PM7_COSMO_Volue_cubic_ang	194.72
PM7_Electron_Affinity_ev	4.358
PM7_Ionization_Energy_ev	14.632
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-9.495
PM7_Electronigativity_ev	9.495
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	8.7750656998248
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C([NH2+]1)CO)O)O)O
Canonical_SMILES	OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,6,5,2,4,3,7,11,8,10,9/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.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;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	DB03206_p7;DB03955_p7;DB05018_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03206_p7.sdf