CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6403 (2799)

Formula C₂₇H₃₄O₁₆

MW 614.56

InChIKey WQQJTVODGXZMHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.64

logP -2.8848

PSA 254.52

MR 139.014

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -611.97516

PM7_Total_Energy_ev -8498.09351

PM7_Electronic_Energy_ev -91506.64483

PM7_Dipole_Debye 6.83661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 481.43

PM7_COSMO_Volue_cubic_ang 674.66

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.9229627479438802

OPENEYE_Name [2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

SMILES c1ccc(c(c1)COC(=O)c2c(ccc(c2OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)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/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3

InChI_3D 1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1

AuxInfo 1/0/N:24,1,2,3,4,5,6,26,27,25,8,9,10,11,20,21,7,16,17,14,15,18,19,12,13,22,23,38,39,31,34,35,32,33,36,37,28,42,43,40,41,29,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;s7;;;s14;s15;s14;s15;s16;s17;s18;s19;;s8;s20;s21;d13;s20s22;s21s23;s9;s14;s15;s16;s17;s18;s19;s26;s27;s10s22;s11s23;s12s24;s13s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-1.1926,5.3312,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;5.3594,5.6006,0;6.006,4.8377,0;4.0325,4.4826,0;.4355,4.7312,0;4.3744,5.4279,0;.0936,3.786,0;5.664,3.8924,0;4.6756,3.7101,0;3.0475,4.3099,0;;9.0296,3.3235,0;-.8675,.4975,0;9.0413,2.3235,0;.8675,.4975,0;8.1606,3.8183,0;-.8675,1.5027,0;8.1753,1.8132,0;.8675,1.5027,0;7.2945,3.308,0;4.9797,2.0049,0;1.4205,4.9039,0;-2.5903,1.1954,0;7.0677,.4584,0;2.7046,3.3706,0;0,2.0104,0;7.2975,2.3029,0;3.7313,6.1936,0;1.1236,-1.3417,0;9.6151,4.9726,0;-1.4629,-1.1481,0;10.7614,2.646,0;2.5912,.7997,0;7.5118,4.5793,0;-3.5748,1.0198,0;6.4347,-.3158,0;1.2132,2.441,0;6.3106,3.1295,0;4.3354,2.7697,0;2.4055,5.0766,0;-1.5125,5.7154,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;5.5295,6.0708,0;6.4981,4.9262,0;-.321,-.3833,0;9.5228,3.2415,0;-1.36,.5838,0;9.217,1.8553,0;1.0376,.0273,0;8.4793,4.2035,0;-1.0404,1.9719,0;8.5008,1.4337,0;1.3597,1.4149,0;7.1203,3.7767,0;5.3621,2.3271,0;4.5973,1.6828,0;5.3018,1.6225,0;1.5069,4.4114,0;1.3342,5.3964,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.4548,.1419,0;6.6806,.7748,0;3.2389,6.1065,0;.9521,-1.8113,0;10.1068,5.0633,0;-1.9551,-1.2359,0;11.0869,2.2664,0;2.9122,.4164,0;7.6791,5.0504,0;-3.7449,.5497,0;6.6117,-.7835,0;

Duplicates ChEBI6403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.sdf

Formula	C₂₇H₃₄O₁₆
MW	614.56
InChIKey	WQQJTVODGXZMHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.64
logP	-2.8848
PSA	254.52
MR	139.014
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-611.97516
PM7_Total_Energy_ev	-8498.09351
PM7_Electronic_Energy_ev	-91506.64483
PM7_Dipole_Debye	6.83661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	481.43
PM7_COSMO_Volue_cubic_ang	674.66
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.9229627479438802
OPENEYE_Name	[2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
SMILES	c1ccc(c(c1)COC(=O)c2c(ccc(c2OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)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/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3
InChI_3D	1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1
AuxInfo	1/0/N:24,1,2,3,4,5,6,26,27,25,8,9,10,11,20,21,7,16,17,14,15,18,19,12,13,22,23,38,39,31,34,35,32,33,36,37,28,42,43,40,41,29,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;s7;;;s14;s15;s14;s15;s16;s17;s18;s19;;s8;s20;s21;d13;s20s22;s21s23;s9;s14;s15;s16;s17;s18;s19;s26;s27;s10s22;s11s23;s12s24;s13s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-1.1926,5.3312,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;5.3594,5.6006,0;6.006,4.8377,0;4.0325,4.4826,0;.4355,4.7312,0;4.3744,5.4279,0;.0936,3.786,0;5.664,3.8924,0;4.6756,3.7101,0;3.0475,4.3099,0;;9.0296,3.3235,0;-.8675,.4975,0;9.0413,2.3235,0;.8675,.4975,0;8.1606,3.8183,0;-.8675,1.5027,0;8.1753,1.8132,0;.8675,1.5027,0;7.2945,3.308,0;4.9797,2.0049,0;1.4205,4.9039,0;-2.5903,1.1954,0;7.0677,.4584,0;2.7046,3.3706,0;0,2.0104,0;7.2975,2.3029,0;3.7313,6.1936,0;1.1236,-1.3417,0;9.6151,4.9726,0;-1.4629,-1.1481,0;10.7614,2.646,0;2.5912,.7997,0;7.5118,4.5793,0;-3.5748,1.0198,0;6.4347,-.3158,0;1.2132,2.441,0;6.3106,3.1295,0;4.3354,2.7697,0;2.4055,5.0766,0;-1.5125,5.7154,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;5.5295,6.0708,0;6.4981,4.9262,0;-.321,-.3833,0;9.5228,3.2415,0;-1.36,.5838,0;9.217,1.8553,0;1.0376,.0273,0;8.4793,4.2035,0;-1.0404,1.9719,0;8.5008,1.4337,0;1.3597,1.4149,0;7.1203,3.7767,0;5.3621,2.3271,0;4.5973,1.6828,0;5.3018,1.6225,0;1.5069,4.4114,0;1.3342,5.3964,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.4548,.1419,0;6.6806,.7748,0;3.2389,6.1065,0;.9521,-1.8113,0;10.1068,5.0633,0;-1.9551,-1.2359,0;11.0869,2.2664,0;2.9122,.4164,0;7.6791,5.0504,0;-3.7449,.5497,0;6.6117,-.7835,0;
Duplicates	ChEBI6403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6403.sdf