CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193891_s0 (107216)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey ZVCNFPWDJVJYHJ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.83

logP -6.4531

PSA 265.52

MR 99.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.8838

PM7_Total_Energy_ev -7340.16527

PM7_Electronic_Energy_ev -65869.84819

PM7_Dipole_Debye 8.48369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 436.09

PM7_COSMO_Volue_cubic_ang 545.8

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 2.396749466330293

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O

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

InChI 1/C18H30O16/c1-3-5(19)7(21)10(24)17(31-3)30-2-4-6(20)13(12(26)16(29)32-4)33-18-11(25)8(22)9(23)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C18H30O16/c1-3-5(19)7(21)10(24)17(31-3)30-2-4-6(20)13(12(26)16(29)32-4)33-18-11(25)8(22)9(23)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7-,8-,9+,10-,11-,12+,13-,14+,16+,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,12,13,7,8,5,4,3,10,9,11,6,2,1,15,16,14,27,28,26,25,24,30,29,31,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,7,8,5,4,3,10,9,11,6,2,1,15,16,14,27,28,26,25,24,30,29,31,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s7;s8;s9;s10;s11;s15;s6s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;-.5893,9.9583,0;1.8182,4.0831,0;.2738,10.4634,0;1.8183,5.0832,0;.8675,.4975,0;-.5893,8.9583,0;2.6813,3.578,0;1.1458,9.9633,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;.2827,8.4583,0;1.7363,11.6107,0;1.5668,6.9249,0;-.5734,3.2096,0;0,2.0104,0;1.1547,8.9582,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.3121,9.6511,0;-.8576,11.7985,0;.0946,4.7811,0;2.5912,.7997,0;-1.1846,7.3127,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;.9247,7.6916,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;-.7622,10.4275,0;1.326,4.1709,0;.5937,10.8477,0;1.6482,5.5534,0;1.0376,.0273,0;-1.0818,9.0446,0;2.3581,3.1966,0;1.6388,9.8799,0;3.0113,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;-.0383,8.0749,0;1.2656,11.7794,0;2.2069,11.442,0;1.905,12.0814,0;1.1834,6.6039,0;1.9501,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.6343,10.0334,0;-.6889,12.2691,0;-.2264,5.1644,0;2.9122,.4164,0;-1.6768,7.2249,0;3.6281,1.7639,0;4.7136,4.7136,0;

Duplicates ChEBI193891_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	ZVCNFPWDJVJYHJ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.83
logP	-6.4531
PSA	265.52
MR	99.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.8838
PM7_Total_Energy_ev	-7340.16527
PM7_Electronic_Energy_ev	-65869.84819
PM7_Dipole_Debye	8.48369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	436.09
PM7_COSMO_Volue_cubic_ang	545.8
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	2.396749466330293
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-4-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C18H30O16/c1-3-5(19)7(21)10(24)17(31-3)30-2-4-6(20)13(12(26)16(29)32-4)33-18-11(25)8(22)9(23)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(19)7(21)10(24)17(31-3)30-2-4-6(20)13(12(26)16(29)32-4)33-18-11(25)8(22)9(23)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7-,8-,9+,10-,11-,12+,13-,14+,16+,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,12,13,7,8,5,4,3,10,9,11,6,2,1,15,16,14,27,28,26,25,24,30,29,31,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,7,8,5,4,3,10,9,11,6,2,1,15,16,14,27,28,26,25,24,30,29,31,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s7;s8;s9;s10;s11;s15;s6s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;-.5893,9.9583,0;1.8182,4.0831,0;.2738,10.4634,0;1.8183,5.0832,0;.8675,.4975,0;-.5893,8.9583,0;2.6813,3.578,0;1.1458,9.9633,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;.2827,8.4583,0;1.7363,11.6107,0;1.5668,6.9249,0;-.5734,3.2096,0;0,2.0104,0;1.1547,8.9582,0;3.5622,5.0832,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.3121,9.6511,0;-.8576,11.7985,0;.0946,4.7811,0;2.5912,.7997,0;-1.1846,7.3127,0;3.8009,2.2331,0;4.5393,4.2449,0;1.2132,2.441,0;.9247,7.6916,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;-.7622,10.4275,0;1.326,4.1709,0;.5937,10.8477,0;1.6482,5.5534,0;1.0376,.0273,0;-1.0818,9.0446,0;2.3581,3.1966,0;1.6388,9.8799,0;3.0113,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;-.0383,8.0749,0;1.2656,11.7794,0;2.2069,11.442,0;1.905,12.0814,0;1.1834,6.6039,0;1.9501,7.2459,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.6343,10.0334,0;-.6889,12.2691,0;-.2264,5.1644,0;2.9122,.4164,0;-1.6768,7.2249,0;3.6281,1.7639,0;4.7136,4.7136,0;
Duplicates	ChEBI193891_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193891_s0.sdf