CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00581 (635)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey JCQLYHFGKNRPGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.81

logP -5.3956

PSA 189.53

MR 68.1574

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.12111

PM7_Total_Energy_ev -5018.81153

PM7_Electronic_Energy_ev -37309.95294

PM7_Dipole_Debye 3.18389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 320.5

PM7_COSMO_Volue_cubic_ang 372.77

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 11.234

PM7_Global_Hardness_ev 5.617

PM7_Global_Softness_ev 0.17803097739006588

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.40425

PM7_Electrophilicity_ev 2.0109497062488875

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R})-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(OC2CO)(CO)O)O)CO)O)O

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

InChI 1/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2

InChI_3D 1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

AuxInfo 1/0/N:10,11,12,6,7,2,1,4,3,5,8,9,20,21,22,16,15,17,18,19,13,23,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s4;s5;s9;s10;s11;s12;s3s8;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;2.717,3.6414,0;-.8675,1.5027,0;1.963,5.0725,0;.8675,1.5027,0;3.4167,4.358,0;-1.4725,3.1448,0;1.8438,6.8185,0;4.248,4.9138,0;0,2.0104,0;2.9481,5.2466,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.5021,3.022,0;4.5351,3.012,0;-1.8182,4.0831,0;1.7757,7.8161,0;5.0794,5.4695,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.3337,4.2064,0;1.0376,.0273,0;2.4504,3.2184,0;-1.3597,1.4149,0;1.4634,5.0918,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.3449,6.7844,0;2.3426,6.8525,0;3.9701,5.3294,0;4.5259,4.4981,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.4302,2.5272,0;5.0279,3.0965,0;-2.311,4.168,0;1.3266,8.0361,0;5.0465,5.9685,0;

Duplicates DB00581

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	JCQLYHFGKNRPGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.81
logP	-5.3956
PSA	189.53
MR	68.1574
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.12111
PM7_Total_Energy_ev	-5018.81153
PM7_Electronic_Energy_ev	-37309.95294
PM7_Dipole_Debye	3.18389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	320.5
PM7_COSMO_Volue_cubic_ang	372.77
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	11.234
PM7_Global_Hardness_ev	5.617
PM7_Global_Softness_ev	0.17803097739006588
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.40425
PM7_Electrophilicity_ev	2.0109497062488875
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R})-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC2CO)(CO)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)(O)CO
InChI	1/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2
InChI_3D	1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
AuxInfo	1/0/N:10,11,12,6,7,2,1,4,3,5,8,9,20,21,22,16,15,17,18,19,13,23,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s4;s5;s9;s10;s11;s12;s3s8;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;2.717,3.6414,0;-.8675,1.5027,0;1.963,5.0725,0;.8675,1.5027,0;3.4167,4.358,0;-1.4725,3.1448,0;1.8438,6.8185,0;4.248,4.9138,0;0,2.0104,0;2.9481,5.2466,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.5021,3.022,0;4.5351,3.012,0;-1.8182,4.0831,0;1.7757,7.8161,0;5.0794,5.4695,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.3337,4.2064,0;1.0376,.0273,0;2.4504,3.2184,0;-1.3597,1.4149,0;1.4634,5.0918,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.3449,6.7844,0;2.3426,6.8525,0;3.9701,5.3294,0;4.5259,4.4981,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;3.4302,2.5272,0;5.0279,3.0965,0;-2.311,4.168,0;1.3266,8.0361,0;5.0465,5.9685,0;
Duplicates	DB00581
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00581.sdf