CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01296_s0_p7 (1508)

Formula C₆H₁₄NO₅

MW 180.18

InChIKey MSWZFWKMSRAUBD-VZMSYJBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.25

logP -3.9718

PSA 117.79

MR 38.5393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.24866

PM7_Total_Energy_ev -2581.97542

PM7_Electronic_Energy_ev -14165.49377

PM7_Dipole_Debye 7.48072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.715

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 193.7

PM7_COSMO_Volue_cubic_ang 203.24

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 13.715

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -8.845

PM7_Electronigativity_ev 8.845

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 8.032240759753593

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium

SMILES C1(C(C(C(OC1O)CO)O)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/fC6H14NO5/h7H/q+1

InChI_3D 1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:6,4,1,3,2,5,7,12,10,9,11,8/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s4s5;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s12;s7;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates DB01296_s0_p7;DB02678_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.sdf

Formula	C₆H₁₄NO₅
MW	180.18
InChIKey	MSWZFWKMSRAUBD-VZMSYJBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.25
logP	-3.9718
PSA	117.79
MR	38.5393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.24866
PM7_Total_Energy_ev	-2581.97542
PM7_Electronic_Energy_ev	-14165.49377
PM7_Dipole_Debye	7.48072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.715
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	193.7
PM7_COSMO_Volue_cubic_ang	203.24
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	13.715
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-8.845
PM7_Electronigativity_ev	8.845
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	8.032240759753593
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1O)CO)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/fC6H14NO5/h7H/q+1
InChI_3D	1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,7,12,10,9,11,8/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s4s5;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s12;s7;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	DB01296_s0_p7;DB02678_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p7.sdf