CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183826 (98594)

Formula C₁₈H₃₄O₁₆

MW 506.46

InChIKey XJCCHWKNFMUJFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.69

logP -7.937

PSA 279.68

MR 102.694

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -682.80292

PM7_Total_Energy_ev -7393.83869

PM7_Electronic_Energy_ev -68720.94964

PM7_Dipole_Debye 5.00613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 446.34

PM7_COSMO_Volue_cubic_ang 564.66

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.8956477683118806

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC(C(CO)O)C(C(CO)O)O)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[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2

InChI_3D 1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

AuxInfo 1/0/N:13,14,11,12,15,16,7,8,17,3,1,2,5,6,18,4,9,10,28,29,26,27,30,31,32,23,21,22,24,25,19,20,34,33/rA:68cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;;;s13;s14;s15;s16s17;s7s9;s8s10;s1;s2;s3;s5;s6;s11;s12;s13;s14;s15;s16;s17;s4s9;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;.0995,4.7912,0;1.4526,8.0044,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;-1.8182,4.0831,0;-.886,4.6214,0;.5163,8.3556,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.0146,5.2839,0;.1844,4.2984,0;1.6282,8.4725,0;1.277,7.5362,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;-2.311,4.168,0;-1.2058,5.0056,0;.4343,8.8488,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;

Duplicates ChEBI183826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.sdf

Formula	C₁₈H₃₄O₁₆
MW	506.46
InChIKey	XJCCHWKNFMUJFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.69
logP	-7.937
PSA	279.68
MR	102.694
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-682.80292
PM7_Total_Energy_ev	-7393.83869
PM7_Electronic_Energy_ev	-68720.94964
PM7_Dipole_Debye	5.00613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	446.34
PM7_COSMO_Volue_cubic_ang	564.66
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.8956477683118806
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC(C(CO)O)C(C(CO)O)O)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[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2
InChI_3D	1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1
AuxInfo	1/0/N:13,14,11,12,15,16,7,8,17,3,1,2,5,6,18,4,9,10,28,29,26,27,30,31,32,23,21,22,24,25,19,20,34,33/rA:68cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;;;s13;s14;s15;s16s17;s7s9;s8s10;s1;s2;s3;s5;s6;s11;s12;s13;s14;s15;s16;s17;s4s9;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;.0995,4.7912,0;1.4526,8.0044,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;-1.8182,4.0831,0;-.886,4.6214,0;.5163,8.3556,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.0146,5.2839,0;.1844,4.2984,0;1.6282,8.4725,0;1.277,7.5362,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;-2.311,4.168,0;-1.2058,5.0056,0;.4343,8.8488,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;
Duplicates	ChEBI183826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183826.sdf