CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02645 (2926)

Formula C₁₀H₁₈O₇

MW 250.25

InChIKey RZSIARIQGABJJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -2.4082

PSA 111.91

MR 53.8582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.28987

PM7_Total_Energy_ev -3537.05405

PM7_Electronic_Energy_ev -23006.85408

PM7_Dipole_Debye 2.68234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev 1.02

PM7_COSMO_Area_square_ang 253.75

PM7_COSMO_Volue_cubic_ang 290.94

PM7_Electron_Affinity_ev -1.02

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 11.42

PM7_Global_Hardness_ev 5.71

PM7_Global_Softness_ev 0.17513134851138354

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.4275

PM7_Electrophilicity_ev 1.9261033274956216

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

SMILES C1C(O1)CCOC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2

InChI_3D 1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1

AuxInfo 1/0/N:8,10,9,1,5,6,3,2,4,7,16,14,13,15,17,11,12/rA:35cCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s8;s1s5;s6s7;s2;s3;s4;s9;s7s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:2.8956,6.02,0;;-.8675,.4975,0;.8675,.4975,0;2.2504,5.2561,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;3.2363,5.0778,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.5753,6.404,0;3.3292,6.269,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.8182,5.5076,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB02645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.sdf

Formula	C₁₀H₁₈O₇
MW	250.25
InChIKey	RZSIARIQGABJJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-2.4082
PSA	111.91
MR	53.8582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.28987
PM7_Total_Energy_ev	-3537.05405
PM7_Electronic_Energy_ev	-23006.85408
PM7_Dipole_Debye	2.68234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	1.02
PM7_COSMO_Area_square_ang	253.75
PM7_COSMO_Volue_cubic_ang	290.94
PM7_Electron_Affinity_ev	-1.02
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	11.42
PM7_Global_Hardness_ev	5.71
PM7_Global_Softness_ev	0.17513134851138354
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.4275
PM7_Electrophilicity_ev	1.9261033274956216
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-[(2~{S})-oxiran-2-yl]ethoxy]tetrahydropyran-3,4,5-triol
SMILES	C1C(O1)CCOC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2
InChI_3D	1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1
AuxInfo	1/0/N:8,10,9,1,5,6,3,2,4,7,16,14,13,15,17,11,12/rA:35cCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s8;s1s5;s6s7;s2;s3;s4;s9;s7s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:2.8956,6.02,0;;-.8675,.4975,0;.8675,.4975,0;2.2504,5.2561,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;3.2363,5.0778,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.5753,6.404,0;3.3292,6.269,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;1.8182,5.5076,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB02645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02645.sdf