CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01982 (2231)

Formula C₆H₁₀O₇

MW 194.14

InChIKey AEMOLEFTQBMNLQ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP -3.1291

PSA 127.45

MR 36.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.04926

PM7_Total_Energy_ev -2939.42225

PM7_Electronic_Energy_ev -15620.71252

PM7_Dipole_Debye 2.82356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 189.99

PM7_COSMO_Volue_cubic_ang 201.13

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 10.844

PM7_Global_Hardness_ev 5.422

PM7_Global_Softness_ev 0.18443378827001106

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.3555

PM7_Electrophilicity_ev 2.5972195684249355

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)O)O)O)O)O

Canonical_SMILES O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,6,11,10,12,7,9,13,8/E:(10,11)/F:4,3,5,2,1,6,11,10,12,9,7,13,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s6;s1;s3;s4;s5;s6;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB01982;DB02945;DB03156;DB03511;DB03652

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.sdf

Formula	C₆H₁₀O₇
MW	194.14
InChIKey	AEMOLEFTQBMNLQ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	-3.1291
PSA	127.45
MR	36.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.04926
PM7_Total_Energy_ev	-2939.42225
PM7_Electronic_Energy_ev	-15620.71252
PM7_Dipole_Debye	2.82356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	189.99
PM7_COSMO_Volue_cubic_ang	201.13
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	10.844
PM7_Global_Hardness_ev	5.422
PM7_Global_Softness_ev	0.18443378827001106
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.3555
PM7_Electrophilicity_ev	2.5972195684249355
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)O)O)O)O)O
Canonical_SMILES	O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,6,11,10,12,7,9,13,8/E:(10,11)/F:4,3,5,2,1,6,11,10,12,9,7,13,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s6;s1;s3;s4;s5;s6;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB01982;DB02945;DB03156;DB03511;DB03652
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01982.sdf