CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31005 (9044)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey FZWBNHMXJMCXLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.74

logP -7.7304

PSA 276.52

MR 101.732

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -685.04643

PM7_Total_Energy_ev -7367.23148

PM7_Electronic_Energy_ev -68348.10877

PM7_Dipole_Debye 1.71529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.415

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 427.05

PM7_COSMO_Volue_cubic_ang 560.8

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 10.415

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 2.5940162063674723

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-[(2~{S},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-hexanal

SMILES C(=O)C(C(C(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)O

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

InChI 1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2

InChI_3D 1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1

AuxInfo 1/0/N:1,12,14,13,15,16,8,9,17,18,4,5,2,3,6,7,11,10,19,28,29,30,31,32,24,25,22,23,26,27,34,33,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s12;s15;s16;s17;s18;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.4063,11.9252,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;-.7711,11.1529,0;1.1346,8.8359,0;-.1358,10.3805,0;.4994,9.6082,0;-1.055,12.8615,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;.0013,11.7881,0;.3623,8.2006,0;-.9082,9.7453,0;1.2717,10.2434,0;1.2132,2.441,0;2.4051,7.2912,0;-1.8995,11.8432,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;1.3837,7.7459,0;-1.1572,10.8352,0;1.5208,9.1535,0;.2503,10.6981,0;.1132,9.2906,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;-.0807,12.2813,0;.4443,7.7074,0;-1.3763,9.9209,0;1.7399,10.0678,0;

Duplicates ChEBI31005;ChEBI175877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	FZWBNHMXJMCXLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.74
logP	-7.7304
PSA	276.52
MR	101.732
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-685.04643
PM7_Total_Energy_ev	-7367.23148
PM7_Electronic_Energy_ev	-68348.10877
PM7_Dipole_Debye	1.71529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.415
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	427.05
PM7_COSMO_Volue_cubic_ang	560.8
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	10.415
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	2.5940162063674723
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-[(2~{S},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-hexanal
SMILES	C(=O)C(C(C(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2
InChI_3D	1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
AuxInfo	1/0/N:1,12,14,13,15,16,8,9,17,18,4,5,2,3,6,7,11,10,19,28,29,30,31,32,24,25,22,23,26,27,34,33,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s12;s15;s16;s17;s18;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.4063,11.9252,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;-.7711,11.1529,0;1.1346,8.8359,0;-.1358,10.3805,0;.4994,9.6082,0;-1.055,12.8615,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-1.8182,4.0831,0;.0013,11.7881,0;.3623,8.2006,0;-.9082,9.7453,0;1.2717,10.2434,0;1.2132,2.441,0;2.4051,7.2912,0;-1.8995,11.8432,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;1.3837,7.7459,0;-1.1572,10.8352,0;1.5208,9.1535,0;.2503,10.6981,0;.1132,9.2906,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.311,4.168,0;-.0807,12.2813,0;.4443,7.7074,0;-1.3763,9.9209,0;1.7399,10.0678,0;
Duplicates	ChEBI31005;ChEBI175877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31005.sdf