CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12942 (10706)

Formula C₁₂H₂₄O₁₁

MW 344.32

InChIKey VQHSOMBJVWLPSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.95

logP -5.7612

PSA 200.53

MR 70.3102

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.63181

PM7_Total_Energy_ev -5045.96863

PM7_Electronic_Energy_ev -38135.19666

PM7_Dipole_Debye 7.40919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.199

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 322.12

PM7_COSMO_Volue_cubic_ang 384.25

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 10.199

PM7_Energy_Gap_ev 11.006

PM7_Global_Hardness_ev 5.503

PM7_Global_Softness_ev 0.1817190623296384

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.37575

PM7_Electrophilicity_ev 2.0036721788115575

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol

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

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

InChI 1/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2

InChI_3D 1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

AuxInfo 1/0/N:7,8,6,9,10,4,11,2,1,3,12,5,18,19,17,20,21,22,15,14,16,13,23/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s9;s10s11;s4s5;s1;s2;s3;s6;s7;s8;s9;s10;s11;s5s12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2561,4.4165,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;-2.1944,4.7622,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-2.2793,5.255,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;

Duplicates DB12942;DB16867

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.sdf

Formula	C₁₂H₂₄O₁₁
MW	344.32
InChIKey	VQHSOMBJVWLPSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.95
logP	-5.7612
PSA	200.53
MR	70.3102
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.63181
PM7_Total_Energy_ev	-5045.96863
PM7_Electronic_Energy_ev	-38135.19666
PM7_Dipole_Debye	7.40919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.199
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	322.12
PM7_COSMO_Volue_cubic_ang	384.25
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	10.199
PM7_Energy_Gap_ev	11.006
PM7_Global_Hardness_ev	5.503
PM7_Global_Softness_ev	0.1817190623296384
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.37575
PM7_Electrophilicity_ev	2.0036721788115575
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES	C1(C(C(OC(C1O)OC(C(CO)O)C(C(CO)O)O)CO)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2
InChI_3D	1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
AuxInfo	1/0/N:7,8,6,9,10,4,11,2,1,3,12,5,18,19,17,20,21,22,15,14,16,13,23/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s9;s10s11;s4s5;s1;s2;s3;s6;s7;s8;s9;s10;s11;s5s12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.2561,4.4165,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;-2.1944,4.7622,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-2.2793,5.255,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;
Duplicates	DB12942;DB16867
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12942.sdf