CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03870 (4164)

Formula C₁₀H₁₈O₉

MW 282.25

InChIKey XAQWBYJKZNCZPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.16

logP -4.119

PSA 149.07

MR 56.1818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.41637

PM7_Total_Energy_ev -4128.70099

PM7_Electronic_Energy_ev -27691.42627

PM7_Dipole_Debye 3.63531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 271.47

PM7_COSMO_Volue_cubic_ang 307.15

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 11.439

PM7_Global_Hardness_ev 5.7195

PM7_Global_Softness_ev 0.1748404580820002

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.429875

PM7_Electrophilicity_ev 2.0644060013987238

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxytetrahydropyran-2,3,5-triol

SMILES C1C(C(C(C(O1)O)O)OC2C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O

InChI 1/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2

InChI_3D 1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1

AuxInfo 1/0/N:10,1,2,7,4,6,5,3,8,9,18,13,14,16,15,17,11,12,19/rA:37cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4;s4;s5;s6;s7;s1s8;s7s9;s2;s4;s5;s6;s8;s10;s3s9;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;-.5112,-3.937,0;0,2.0104,0;.9326,-2.6698,0;-1.4629,-1.1481,0;3.9087,-4.0926,0;2.5912,.7997,0;3.483,-1.2441,0;1.2132,2.441,0;-1.4957,-4.1121,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.1406,-4.1629,0;1.0376,.0273,0;3.0027,-2.9463,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;-.4236,-4.4293,0;-.5988,-3.4447,0;-1.9551,-1.2359,0;4.0461,-4.5733,0;2.9122,.4164,0;3.9827,-1.2623,0;.8933,2.8253,0;-1.666,-4.5823,0;

Duplicates DB03870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.sdf

Formula	C₁₀H₁₈O₉
MW	282.25
InChIKey	XAQWBYJKZNCZPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.16
logP	-4.119
PSA	149.07
MR	56.1818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.41637
PM7_Total_Energy_ev	-4128.70099
PM7_Electronic_Energy_ev	-27691.42627
PM7_Dipole_Debye	3.63531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	271.47
PM7_COSMO_Volue_cubic_ang	307.15
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	11.439
PM7_Global_Hardness_ev	5.7195
PM7_Global_Softness_ev	0.1748404580820002
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.429875
PM7_Electrophilicity_ev	2.0644060013987238
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxytetrahydropyran-2,3,5-triol
SMILES	C1C(C(C(C(O1)O)O)OC2C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O
InChI	1/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2
InChI_3D	1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1
AuxInfo	1/0/N:10,1,2,7,4,6,5,3,8,9,18,13,14,16,15,17,11,12,19/rA:37cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4;s4;s5;s6;s7;s1s8;s7s9;s2;s4;s5;s6;s8;s10;s3s9;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;-.5112,-3.937,0;0,2.0104,0;.9326,-2.6698,0;-1.4629,-1.1481,0;3.9087,-4.0926,0;2.5912,.7997,0;3.483,-1.2441,0;1.2132,2.441,0;-1.4957,-4.1121,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.1406,-4.1629,0;1.0376,.0273,0;3.0027,-2.9463,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;-.4236,-4.4293,0;-.5988,-3.4447,0;-1.9551,-1.2359,0;4.0461,-4.5733,0;2.9122,.4164,0;3.9827,-1.2623,0;.8933,2.8253,0;-1.666,-4.5823,0;
Duplicates	DB03870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03870.sdf