CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17332 (6313)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey NIBVDXPSJBYJFT-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 -5.21

logP -7.5714

PSA 268.68

MR 100.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.60001

PM7_Total_Energy_ev -7367.4326

PM7_Electronic_Energy_ev -68502.93694

PM7_Dipole_Debye 6.59363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 424.7

PM7_COSMO_Volue_cubic_ang 550.86

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 10.952

PM7_Global_Hardness_ev 5.476

PM7_Global_Softness_ev 0.18261504747991233

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.369

PM7_Electrophilicity_ev 2.067071219868517

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)CO)CO)O)O

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

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

InChI_3D 1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/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:16,15,17,18,10,9,11,4,3,5,2,1,7,6,8,13,12,14,31,30,32,25,24,26,23,22,28,27,29,34,20,19,21,33/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;s7;s8;s15;s16;s18;s12s14;s13s17;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:;1.1987,10.4217,0;-.8675,.4975,0;.2938,9.9959,0;3.4168,4.3576,0;.8675,.4975,0;2.0232,9.8558,0;2.717,3.6411,0;-.8675,1.5027,0;.2126,8.994,0;2.95,5.2419,0;.8675,1.5027,0;1.942,8.8539,0;1.8182,4.0831,0;-1.4725,3.1448,0;-.523,7.4061,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;1.0363,8.4179,0;1.9633,5.0772,0;1.1236,-1.3417,0;2.4269,11.6683,0;-1.4629,-1.1481,0;-.1667,11.6842,0;4.5352,3.0116,0;2.5912,.7997,0;3.7168,9.4154,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.9434,6.4988,0;-.1201,4.5759,0;1.2132,2.441,0;2.2108,7.8907,0;-.321,-.3833,0;.9096,10.8297,0;-1.36,.5838,0;-.204,9.9496,0;3.8324,4.6356,0;1.0376,.0273,0;2.2307,10.3107,0;3.1095,3.3314,0;-1.3597,1.4149,0;-.2709,9.1213,0;3.4145,5.4269,0;1.3597,1.4149,0;2.4397,8.9017,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.9767,7.6163,0;-.0693,7.1959,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;2.2939,12.1503,0;-1.9551,-1.2359,0;-.6502,11.8115,0;5.028,3.0961,0;2.9122,.4164,0;4.0678,9.7715,0;2.4166,2.3528,0;-2.311,4.168,0;-1.4413,6.454,0;-.2557,5.0572,0;

Duplicates ChEBI17332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	NIBVDXPSJBYJFT-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	-5.21
logP	-7.5714
PSA	268.68
MR	100.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.60001
PM7_Total_Energy_ev	-7367.4326
PM7_Electronic_Energy_ev	-68502.93694
PM7_Dipole_Debye	6.59363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	424.7
PM7_COSMO_Volue_cubic_ang	550.86
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	10.952
PM7_Global_Hardness_ev	5.476
PM7_Global_Softness_ev	0.18261504747991233
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.369
PM7_Electrophilicity_ev	2.067071219868517
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2
InChI_3D	1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/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:16,15,17,18,10,9,11,4,3,5,2,1,7,6,8,13,12,14,31,30,32,25,24,26,23,22,28,27,29,34,20,19,21,33/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;s7;s8;s15;s16;s18;s12s14;s13s17;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:;1.1987,10.4217,0;-.8675,.4975,0;.2938,9.9959,0;3.4168,4.3576,0;.8675,.4975,0;2.0232,9.8558,0;2.717,3.6411,0;-.8675,1.5027,0;.2126,8.994,0;2.95,5.2419,0;.8675,1.5027,0;1.942,8.8539,0;1.8182,4.0831,0;-1.4725,3.1448,0;-.523,7.4061,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;1.0363,8.4179,0;1.9633,5.0772,0;1.1236,-1.3417,0;2.4269,11.6683,0;-1.4629,-1.1481,0;-.1667,11.6842,0;4.5352,3.0116,0;2.5912,.7997,0;3.7168,9.4154,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.9434,6.4988,0;-.1201,4.5759,0;1.2132,2.441,0;2.2108,7.8907,0;-.321,-.3833,0;.9096,10.8297,0;-1.36,.5838,0;-.204,9.9496,0;3.8324,4.6356,0;1.0376,.0273,0;2.2307,10.3107,0;3.1095,3.3314,0;-1.3597,1.4149,0;-.2709,9.1213,0;3.4145,5.4269,0;1.3597,1.4149,0;2.4397,8.9017,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.9767,7.6163,0;-.0693,7.1959,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;2.2939,12.1503,0;-1.9551,-1.2359,0;-.6502,11.8115,0;5.028,3.0961,0;2.9122,.4164,0;4.0678,9.7715,0;2.4166,2.3528,0;-2.311,4.168,0;-1.4413,6.454,0;-.2557,5.0572,0;
Duplicates	ChEBI17332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17332.sdf