CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191970 (105676)

Formula C₁₉H₃₄O₁₆

MW 518.47

InChIKey ATDWJHOSZLOQDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 16

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 -6.36

logP -7.5321

PSA 268.68

MR 105.31

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -694.57094

PM7_Total_Energy_ev -7517.183

PM7_Electronic_Energy_ev -73575.38601

PM7_Dipole_Debye 8.70874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev 0.703

PM7_COSMO_Area_square_ang 425.08

PM7_COSMO_Volue_cubic_ang 571.93

PM7_Electron_Affinity_ev -0.703

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 10.727

PM7_Global_Hardness_ev 5.3635

PM7_Global_Softness_ev 0.1864454181038501

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.340875

PM7_Electrophilicity_ev 2.024821501817843

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R},5~{S},6~{S})-4-methoxy-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-cyclohexane-1,2,3,5-tetrol

SMILES C1(C(C(C(C(C1O)OC)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]3O)OC)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3

InChI_3D 1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1

AuxInfo 1/0/N:17,18,19,13,14,10,9,6,5,1,3,2,12,11,4,8,7,16,15,32,29,28,27,26,22,24,23,31,30,25,34,35,21,20,33/rA:69cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2s4;s3s4;s5;s6;s5;s6;s10;s9;s11;s12;;s13;s14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s18;s7s15;s8s17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.1279,5.7903,0;2.4626,4.8479,0;1.1388,5.9697,0;.8292,4.2625,0;;-6.2943,.8339,0;1.8182,4.0831,0;.4844,5.2067,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-1.2687,7.3254,0;-4.324,3.6932,0;-2.5903,1.1954,0;0,2.0104,0;-4.5592,1.8494,0;3.8533,6.0824,0;3.5821,3.5029,0;1.7486,7.61,0;-.1558,4.0898,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-.6312,6.555,0;-3.5748,1.0198,0;2.1308,6.2903,0;2.897,5.0954,0;.708,6.2235,0;.8277,3.7625,0;-.321,-.3833,0;-6.7873,.9174,0;2.2505,3.8319,0;.0507,4.958,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-.8835,7.6442,0;-1.6539,7.0067,0;-1.5875,7.7107,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.0275,6.551,0;4.0749,3.5878,0;1.4299,7.9952,0;-.3273,3.6202,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;

Duplicates ChEBI191970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.sdf

Formula	C₁₉H₃₄O₁₆
MW	518.47
InChIKey	ATDWJHOSZLOQDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	16
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	-6.36
logP	-7.5321
PSA	268.68
MR	105.31
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-694.57094
PM7_Total_Energy_ev	-7517.183
PM7_Electronic_Energy_ev	-73575.38601
PM7_Dipole_Debye	8.70874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	0.703
PM7_COSMO_Area_square_ang	425.08
PM7_COSMO_Volue_cubic_ang	571.93
PM7_Electron_Affinity_ev	-0.703
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	10.727
PM7_Global_Hardness_ev	5.3635
PM7_Global_Softness_ev	0.1864454181038501
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.340875
PM7_Electrophilicity_ev	2.024821501817843
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R},5~{S},6~{S})-4-methoxy-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-cyclohexane-1,2,3,5-tetrol
SMILES	C1(C(C(C(C(C1O)OC)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]3O)OC)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3
InChI_3D	1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1
AuxInfo	1/0/N:17,18,19,13,14,10,9,6,5,1,3,2,12,11,4,8,7,16,15,32,29,28,27,26,22,24,23,31,30,25,34,35,21,20,33/rA:69cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2s4;s3s4;s5;s6;s5;s6;s10;s9;s11;s12;;s13;s14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s18;s7s15;s8s17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.1279,5.7903,0;2.4626,4.8479,0;1.1388,5.9697,0;.8292,4.2625,0;;-6.2943,.8339,0;1.8182,4.0831,0;.4844,5.2067,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-1.2687,7.3254,0;-4.324,3.6932,0;-2.5903,1.1954,0;0,2.0104,0;-4.5592,1.8494,0;3.8533,6.0824,0;3.5821,3.5029,0;1.7486,7.61,0;-.1558,4.0898,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-.6312,6.555,0;-3.5748,1.0198,0;2.1308,6.2903,0;2.897,5.0954,0;.708,6.2235,0;.8277,3.7625,0;-.321,-.3833,0;-6.7873,.9174,0;2.2505,3.8319,0;.0507,4.958,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-.8835,7.6442,0;-1.6539,7.0067,0;-1.5875,7.7107,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.0275,6.551,0;4.0749,3.5878,0;1.4299,7.9952,0;-.3273,3.6202,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;
Duplicates	ChEBI191970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191970.sdf