CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9859 (4517)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey LNRUEZIDUKQGRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.87

logP -7.5714

PSA 268.68

MR 100.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.22835

PM7_Total_Energy_ev -7367.13559

PM7_Electronic_Energy_ev -70482.47319

PM7_Dipole_Debye 5.45148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 408.1

PM7_COSMO_Volue_cubic_ang 540.98

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 10.577

PM7_Global_Hardness_ev 5.2885

PM7_Global_Softness_ev 0.18908953389429894

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.322125

PM7_Electrophilicity_ev 1.8433053086886642

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)CO)O)O

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

InChI 1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2

InChI_3D 1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

AuxInfo 1/0/N:15,16,17,18,9,10,11,3,4,5,1,2,6,7,8,12,13,14,29,30,31,32,24,25,26,22,23,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s8;s15;s16;s17;s18;s7s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;5.7801,1.0269,0;.8675,.4975,0;1.5589,3.3794,0;4.8822,1.4706,0;-.8675,1.5027,0;3.2999,4.3742,0;5.6332,.0379,0;.8675,1.5027,0;2.428,2.8742,0;4.1811,.7554,0;-1.4725,3.1448,0;3.9001,6.018,0;5.7488,-1.7083,0;3.3485,.2014,0;0,2.0104,0;3.3029,3.369,0;4.6477,-.1342,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;6.3886,2.6678,0;1.8525,.6702,0;5.4172,2.3155,0;-1.8182,4.0831,0;4.2431,6.9574,0;5.8148,-2.7061,0;2.516,-.3526,0;1.2132,2.441,0;3.0654,2.1037,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;6.2644,.9026,0;1.0376,.0273,0;1.067,3.4686,0;4.4903,1.7811,0;-1.3597,1.4149,0;3.7924,4.2878,0;6.1328,.0175,0;1.3597,1.4149,0;2.1047,2.4928,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4304,6.1895,0;4.3698,5.8466,0;6.2477,-1.6753,0;5.2499,-1.7413,0;3.6256,-.2148,0;3.0715,.6177,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;6.8815,2.7516,0;2.0239,1.1399,0;5.1851,2.7583,0;-2.311,4.168,0;3.922,7.3407,0;6.2634,-2.927,0;2.5478,-.8516,0;

Duplicates ChEBI9859

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	LNRUEZIDUKQGRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.87
logP	-7.5714
PSA	268.68
MR	100.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.22835
PM7_Total_Energy_ev	-7367.13559
PM7_Electronic_Energy_ev	-70482.47319
PM7_Dipole_Debye	5.45148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	408.1
PM7_COSMO_Volue_cubic_ang	540.98
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	10.577
PM7_Global_Hardness_ev	5.2885
PM7_Global_Softness_ev	0.18908953389429894
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.322125
PM7_Electrophilicity_ev	1.8433053086886642
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2
InChI_3D	1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
AuxInfo	1/0/N:15,16,17,18,9,10,11,3,4,5,1,2,6,7,8,12,13,14,29,30,31,32,24,25,26,22,23,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s8;s15;s16;s17;s18;s7s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;5.7801,1.0269,0;.8675,.4975,0;1.5589,3.3794,0;4.8822,1.4706,0;-.8675,1.5027,0;3.2999,4.3742,0;5.6332,.0379,0;.8675,1.5027,0;2.428,2.8742,0;4.1811,.7554,0;-1.4725,3.1448,0;3.9001,6.018,0;5.7488,-1.7083,0;3.3485,.2014,0;0,2.0104,0;3.3029,3.369,0;4.6477,-.1342,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;6.3886,2.6678,0;1.8525,.6702,0;5.4172,2.3155,0;-1.8182,4.0831,0;4.2431,6.9574,0;5.8148,-2.7061,0;2.516,-.3526,0;1.2132,2.441,0;3.0654,2.1037,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;6.2644,.9026,0;1.0376,.0273,0;1.067,3.4686,0;4.4903,1.7811,0;-1.3597,1.4149,0;3.7924,4.2878,0;6.1328,.0175,0;1.3597,1.4149,0;2.1047,2.4928,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4304,6.1895,0;4.3698,5.8466,0;6.2477,-1.6753,0;5.2499,-1.7413,0;3.6256,-.2148,0;3.0715,.6177,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;6.8815,2.7516,0;2.0239,1.1399,0;5.1851,2.7583,0;-2.311,4.168,0;3.922,7.3407,0;6.2634,-2.927,0;2.5478,-.8516,0;
Duplicates	ChEBI9859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9859.sdf