CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16885 (5979)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey VAWYEUIPHLMNNF-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 20

Unbranched_Chain 2

Chiral_Centers 13

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 -4.57

logP -7.5698

PSA 268.68

MR 100.579

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -669.58324

PM7_Total_Energy_ev -7366.40012

PM7_Electronic_Energy_ev -70582.21237

PM7_Dipole_Debye 2.7196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev 0.49

PM7_COSMO_Area_square_ang 413.66

PM7_COSMO_Volue_cubic_ang 549.33

PM7_Electron_Affinity_ev -0.49

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 10.56

PM7_Global_Hardness_ev 5.28

PM7_Global_Softness_ev 0.1893939393939394

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.32

PM7_Electrophilicity_ev 2.1727367424242425

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)CO)O)O

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

InChI 1/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2

InChI_3D 1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

AuxInfo 1/0/N:14,16,15,18,17,8,10,9,2,4,3,1,5,7,6,11,13,12,29,31,30,32,23,25,24,22,26,28,27,34,19,21,20,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s8s11;s9s12;s10s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s18;s11s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.7799,5.3291,0;6.5304,3.3316,0;.8675,.4975,0;.8475,4.3299,0;5.5296,3.3681,0;-.8675,1.5027,0;1.7088,5.6992,0;6.802,2.3693,0;.8675,1.5027,0;1.8182,4.0831,0;5.1833,2.4283,0;-2.5903,1.1954,0;3.1603,6.6767,0;7.6235,.824,0;2.7156,3.6418,0;4.6512,1.5816,0;0,2.0104,0;2.3528,4.9337,0;5.9738,1.8083,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.9445,5.0305,0;6.4125,5.0776,0;2.5912,.7997,0;-.1518,4.3678,0;4.56,3.613,0;-3.5748,1.0198,0;3.9898,7.2353,0;8.0929,-.059,0;4.1191,.7349,0;1.2132,2.441,0;3.6129,3.2005,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;7.0231,3.4168,0;1.0376,.0273,0;.7761,3.835,0;5.6003,3.8631,0;-1.0404,1.9719,0;1.4753,6.1414,0;7.266,2.5556,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;8.065,1.0587,0;7.182,.5893,0;2.9362,4.0905,0;2.4949,3.1932,0;5.0745,1.3155,0;4.2279,1.8476,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-1.2647,5.4145,0;6.8277,5.3562,0;2.9122,.4164,0;-.418,3.9446,0;4.4237,4.0941,0;-3.7449,.5497,0;3.9553,7.7341,0;8.5925,-.0765,0;4.3527,.2928,0;

Duplicates ChEBI16885

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	VAWYEUIPHLMNNF-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	20
Unbranched_Chain	2
Chiral_Centers	13
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	-4.57
logP	-7.5698
PSA	268.68
MR	100.579
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-669.58324
PM7_Total_Energy_ev	-7366.40012
PM7_Electronic_Energy_ev	-70582.21237
PM7_Dipole_Debye	2.7196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	0.49
PM7_COSMO_Area_square_ang	413.66
PM7_COSMO_Volue_cubic_ang	549.33
PM7_Electron_Affinity_ev	-0.49
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	10.56
PM7_Global_Hardness_ev	5.28
PM7_Global_Softness_ev	0.1893939393939394
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.32
PM7_Electrophilicity_ev	2.1727367424242425
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2
InChI_3D	1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
AuxInfo	1/0/N:14,16,15,18,17,8,10,9,2,4,3,1,5,7,6,11,13,12,29,31,30,32,23,25,24,22,26,28,27,34,19,21,20,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s8s11;s9s12;s10s13;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s18;s11s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.7799,5.3291,0;6.5304,3.3316,0;.8675,.4975,0;.8475,4.3299,0;5.5296,3.3681,0;-.8675,1.5027,0;1.7088,5.6992,0;6.802,2.3693,0;.8675,1.5027,0;1.8182,4.0831,0;5.1833,2.4283,0;-2.5903,1.1954,0;3.1603,6.6767,0;7.6235,.824,0;2.7156,3.6418,0;4.6512,1.5816,0;0,2.0104,0;2.3528,4.9337,0;5.9738,1.8083,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.9445,5.0305,0;6.4125,5.0776,0;2.5912,.7997,0;-.1518,4.3678,0;4.56,3.613,0;-3.5748,1.0198,0;3.9898,7.2353,0;8.0929,-.059,0;4.1191,.7349,0;1.2132,2.441,0;3.6129,3.2005,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;7.0231,3.4168,0;1.0376,.0273,0;.7761,3.835,0;5.6003,3.8631,0;-1.0404,1.9719,0;1.4753,6.1414,0;7.266,2.5556,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;8.065,1.0587,0;7.182,.5893,0;2.9362,4.0905,0;2.4949,3.1932,0;5.0745,1.3155,0;4.2279,1.8476,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-1.2647,5.4145,0;6.8277,5.3562,0;2.9122,.4164,0;-.418,3.9446,0;4.4237,4.0941,0;-3.7449,.5497,0;3.9553,7.7341,0;8.5925,-.0765,0;4.3527,.2928,0;
Duplicates	ChEBI16885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16885.sdf