CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00491_p7 (521)

Formula C₈H₁₈NO₅

MW 208.23

InChIKey IBAQFPQHRJAVAV-DWOMGCIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.79

logP -3.11

PSA 105.59

MR 52.0387

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.20133

PM7_Total_Energy_ev -2881.58241

PM7_Electronic_Energy_ev -17599.85147

PM7_Dipole_Debye 2.70381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.232

PM7_LUMO_Energy_ev -4.392

PM7_COSMO_Area_square_ang 225.55

PM7_COSMO_Volue_cubic_ang 248.29

PM7_Electron_Affinity_ev 4.392

PM7_Ionization_Energy_ev 14.232

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -9.312

PM7_Electronigativity_ev 9.312

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 8.812331707317073

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

SMILES C1C(C(C(C([NH+]1CCO)CO)O)O)O

Canonical_SMILES OCC[N@@H+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O

InChI 1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/fC8H18NO5/h9H/q+1

InChI_3D 1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,6,5,2,4,3,9,14,13,10,12,11/F:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s1s5s7;s2;s3;s4;s6;s8;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s9;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.4161,4.8783,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-2.9083,4.7905,0;.3221,2.3928,0;

Duplicates DB00491_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.sdf

Formula	C₈H₁₈NO₅
MW	208.23
InChIKey	IBAQFPQHRJAVAV-DWOMGCIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.79
logP	-3.11
PSA	105.59
MR	52.0387
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.20133
PM7_Total_Energy_ev	-2881.58241
PM7_Electronic_Energy_ev	-17599.85147
PM7_Dipole_Debye	2.70381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.232
PM7_LUMO_Energy_ev	-4.392
PM7_COSMO_Area_square_ang	225.55
PM7_COSMO_Volue_cubic_ang	248.29
PM7_Electron_Affinity_ev	4.392
PM7_Ionization_Energy_ev	14.232
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-9.312
PM7_Electronigativity_ev	9.312
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	8.812331707317073
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C([NH+]1CCO)CO)O)O)O
Canonical_SMILES	OCC[N@@H+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
InChI	1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/fC8H18NO5/h9H/q+1
InChI_3D	1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,6,5,2,4,3,9,14,13,10,12,11/F:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s1s5s7;s2;s3;s4;s6;s8;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s9;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.4161,4.8783,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-2.9083,4.7905,0;.3221,2.3928,0;
Duplicates	DB00491_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00491_p7.sdf