CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17618 (6507)

Formula C₁₂H₂₀O₁₀

MW 324.28

InChIKey DKOQIDXJOZQKIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.34

logP -4.3484

PSA 158.3

MR 64.8428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.36832

PM7_Total_Energy_ev -4696.27049

PM7_Electronic_Energy_ev -34399.40885

PM7_Dipole_Debye 4.4581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 301.68

PM7_COSMO_Volue_cubic_ang 349.38

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 11.134

PM7_Global_Hardness_ev 5.567

PM7_Global_Softness_ev 0.17962996227770792

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.39175

PM7_Electrophilicity_ev 1.977264594934435

OPENEYE_Name (1~{S},2~{S},3~{R},5~{R},8~{S},9~{S},10~{S},11~{R})-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.4^{8}.2^{5}]tetradecane-1,2,9,10-tetrol

SMILES C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O

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

InChI 1/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2

InChI_3D 1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,1,2,7,8,3,4,5,6,9,10,21,22,17,18,19,20,14,13,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:42cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s1s10;s2s9;s7s9;s8s10;s3;s4;s5;s6;s11;s12;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;/rC:-2.0588,-1.3769,0;-3.0601,.3703,0;;-5.1139,.0103,0;-.9636,.3076,0;-4.1502,.3179,0;.0051,-1.0115,0;-5.1189,-1.0012,0;-1.5541,-.5136,0;-3.5607,-.5001,0;.3775,-2.7214,0;-5.4914,-2.7111,0;-3.0601,-1.3737,0;-2.0512,.365,0;-.9554,-1.3289,0;-4.1585,-1.3187,0;.3551,1.7136,0;-6.8552,-.1639,0;-1.8321,.8033,0;-4.8544,1.92,0;.5903,-3.6985,0;-5.7043,-3.6882,0;-1.5898,-1.5501,0;-2.1476,-1.869,0;-3.5298,.5416,0;-2.9718,.8624,0;.4975,-.0497,0;-5.2154,.4999,0;-.7626,.7654,0;-3.7161,.566,0;.5021,-.9567,0;-5.6159,-.9464,0;.8661,-2.615,0;-.111,-2.8278,0;-5.0029,-2.8175,0;-5.9799,-2.6047,0;.8298,1.8705,0;-7.1471,.2421,0;-1.8346,1.3033,0;-4.5586,2.3231,0;1.0666,-3.8506,0;-5.3344,-4.0246,0;

Duplicates ChEBI17618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.sdf

Formula	C₁₂H₂₀O₁₀
MW	324.28
InChIKey	DKOQIDXJOZQKIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.34
logP	-4.3484
PSA	158.3
MR	64.8428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.36832
PM7_Total_Energy_ev	-4696.27049
PM7_Electronic_Energy_ev	-34399.40885
PM7_Dipole_Debye	4.4581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	301.68
PM7_COSMO_Volue_cubic_ang	349.38
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	11.134
PM7_Global_Hardness_ev	5.567
PM7_Global_Softness_ev	0.17962996227770792
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.39175
PM7_Electrophilicity_ev	1.977264594934435
OPENEYE_Name	(1~{S},2~{S},3~{R},5~{R},8~{S},9~{S},10~{S},11~{R})-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.4^{8}.2^{5}]tetradecane-1,2,9,10-tetrol
SMILES	C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@]2([C@H]([C@@H]1O)O)CO[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2
InChI_3D	1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,1,2,7,8,3,4,5,6,9,10,21,22,17,18,19,20,14,13,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:42cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s5;s2s6;s7;s8;s1s10;s2s9;s7s9;s8s10;s3;s4;s5;s6;s11;s12;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;/rC:-2.0588,-1.3769,0;-3.0601,.3703,0;;-5.1139,.0103,0;-.9636,.3076,0;-4.1502,.3179,0;.0051,-1.0115,0;-5.1189,-1.0012,0;-1.5541,-.5136,0;-3.5607,-.5001,0;.3775,-2.7214,0;-5.4914,-2.7111,0;-3.0601,-1.3737,0;-2.0512,.365,0;-.9554,-1.3289,0;-4.1585,-1.3187,0;.3551,1.7136,0;-6.8552,-.1639,0;-1.8321,.8033,0;-4.8544,1.92,0;.5903,-3.6985,0;-5.7043,-3.6882,0;-1.5898,-1.5501,0;-2.1476,-1.869,0;-3.5298,.5416,0;-2.9718,.8624,0;.4975,-.0497,0;-5.2154,.4999,0;-.7626,.7654,0;-3.7161,.566,0;.5021,-.9567,0;-5.6159,-.9464,0;.8661,-2.615,0;-.111,-2.8278,0;-5.0029,-2.8175,0;-5.9799,-2.6047,0;.8298,1.8705,0;-7.1471,.2421,0;-1.8346,1.3033,0;-4.5586,2.3231,0;1.0666,-3.8506,0;-5.3344,-4.0246,0;
Duplicates	ChEBI17618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17618.sdf