CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185621_s0 (100229)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey IBPZWKIKHFYCCU-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 -674.30661

PM7_Total_Energy_ev -7340.15132

PM7_Electronic_Energy_ev -67892.64746

PM7_Dipole_Debye 5.10573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 422.34

PM7_COSMO_Volue_cubic_ang 537.81

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.93

PM7_Global_Hardness_ev 4.965

PM7_Global_Softness_ev 0.2014098690835851

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.24125

PM7_Electrophilicity_ev 2.515609667673716

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)O)O)O)O)C)O)O)O)O)O)O

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

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

InChI_3D 1S/C18H30O16/c1-3-5(19)9(23)14(34-17-12(26)8(22)10(24)13(33-17)15(27)28)18(31-3)30-2-4-6(20)7(21)11(25)16(29)32-4/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-/m1/s1

AuxInfo 1/1/N:17,18,12,13,8,7,5,4,6,3,10,9,2,11,1,15,14,16,29,28,26,25,27,24,31,30,19,23,32,34,21,22,20,33/E:(27,28)/F:17,18,12,13,8,7,5,4,6,3,10,9,2,11,1,15,14,16,29,28,26,25,27,24,31,30,23,19,32,34,21,22,20,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s11s14;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;;6.1355,-1.1447,0;1.5648,4.3794,0;5.1521,-.9633,0;2.4309,4.8794,0;.8675,.4975,0;6.7888,-.3876,0;1.5589,3.3794,0;3.2999,4.3742,0;4.8185,-.015,0;.8675,1.5027,0;6.4552,.5607,0;2.428,2.8742,0;3.9001,6.018,0;3.7029,1.3333,0;-.5734,3.2096,0;0,2.0104,0;3.3029,3.369,0;5.4684,.7518,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.6406,-2.0376,0;.5793,4.2096,0;5.1365,-2.7132,0;1.3074,6.2211,0;1.8525,.6702,0;8.3145,.4695,0;6.47,1.5606,0;1.2132,2.441,0;3.0654,2.1037,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.9599,-1.6129,0;1.3947,4.8496,0;4.6588,-1.0452,0;2.753,5.2617,0;1.0376,.0273,0;7.1053,-.7747,0;1.067,3.4686,0;3.7924,4.2878,0;4.3833,-.2612,0;1.3597,1.4149,0;6.9487,.6412,0;2.1047,2.4928,0;3.4304,6.1895,0;4.0716,6.4877,0;4.3698,5.8466,0;3.3177,1.0145,0;4.0882,1.652,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.6347,-2.5375,0;.2594,4.5939,0;4.7013,-2.9593,0;1.4789,6.6908,0;2.1735,.2869,0;8.7446,.2144,0;6.0407,1.8169,0;

Duplicates ChEBI185621_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	IBPZWKIKHFYCCU-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	-674.30661
PM7_Total_Energy_ev	-7340.15132
PM7_Electronic_Energy_ev	-67892.64746
PM7_Dipole_Debye	5.10573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	422.34
PM7_COSMO_Volue_cubic_ang	537.81
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.93
PM7_Global_Hardness_ev	4.965
PM7_Global_Softness_ev	0.2014098690835851
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.24125
PM7_Electrophilicity_ev	2.515609667673716
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)O)O)O)O)C)O)O)O)O)O)O
Canonical_SMILES	C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H30O16/c1-3-5(19)9(23)14(34-17-12(26)8(22)10(24)13(33-17)15(27)28)18(31-3)30-2-4-6(20)7(21)11(25)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(19)9(23)14(34-17-12(26)8(22)10(24)13(33-17)15(27)28)18(31-3)30-2-4-6(20)7(21)11(25)16(29)32-4/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-/m1/s1
AuxInfo	1/1/N:17,18,12,13,8,7,5,4,6,3,10,9,2,11,1,15,14,16,29,28,26,25,27,24,31,30,19,23,32,34,21,22,20,33/E:(27,28)/F:17,18,12,13,8,7,5,4,6,3,10,9,2,11,1,15,14,16,29,28,26,25,27,24,31,30,23,19,32,34,21,22,20,33/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s11s14;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;;6.1355,-1.1447,0;1.5648,4.3794,0;5.1521,-.9633,0;2.4309,4.8794,0;.8675,.4975,0;6.7888,-.3876,0;1.5589,3.3794,0;3.2999,4.3742,0;4.8185,-.015,0;.8675,1.5027,0;6.4552,.5607,0;2.428,2.8742,0;3.9001,6.018,0;3.7029,1.3333,0;-.5734,3.2096,0;0,2.0104,0;3.3029,3.369,0;5.4684,.7518,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.6406,-2.0376,0;.5793,4.2096,0;5.1365,-2.7132,0;1.3074,6.2211,0;1.8525,.6702,0;8.3145,.4695,0;6.47,1.5606,0;1.2132,2.441,0;3.0654,2.1037,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.9599,-1.6129,0;1.3947,4.8496,0;4.6588,-1.0452,0;2.753,5.2617,0;1.0376,.0273,0;7.1053,-.7747,0;1.067,3.4686,0;3.7924,4.2878,0;4.3833,-.2612,0;1.3597,1.4149,0;6.9487,.6412,0;2.1047,2.4928,0;3.4304,6.1895,0;4.0716,6.4877,0;4.3698,5.8466,0;3.3177,1.0145,0;4.0882,1.652,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.6347,-2.5375,0;.2594,4.5939,0;4.7013,-2.9593,0;1.4789,6.6908,0;2.1735,.2869,0;8.7446,.2144,0;6.0407,1.8169,0;
Duplicates	ChEBI185621_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185621_s0.sdf