CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186367_s0 (100905)

Formula C₂₈H₃₄O₁₆

MW 626.57

InChIKey CEJOKNKJINIMGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 11

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 -2.82

logP -2.1842

PSA 254.52

MR 142.568

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.65423

PM7_Total_Energy_ev -8621.05338

PM7_Electronic_Energy_ev -84049.74845

PM7_Dipole_Debye 6.54802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 558.25

PM7_COSMO_Volue_cubic_ang 688.21

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.4888793253095707

OPENEYE_Name (2~{R})-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-methoxy-chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3OC)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O2)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(OC)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3

InChI_3D 1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3/t15-,18+,19+,21+,22+,23-,24+,25-,26+,27-,28-/m1/s1

AuxInfo 1/0/N:26,1,2,3,5,4,14,27,28,7,11,9,10,13,15,12,8,22,23,6,18,16,17,20,21,19,24,25,40,41,33,34,29,37,35,36,38,39,43,42,30,31,32,44/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s21;s20;;s22;s23;d13;s8s15;s22s25;s23s24;s9;s10;s16;s17;s18;s20;s21;s27;s28;s11s24;s12s26;s19s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-7.7016,-.6784,0;-3.3584,.3957,0;-8.0584,.2559,0;-3.7096,1.332,0;-6.7151,-.8423,0;-2.3728,.226,0;-7.4221,1.0341,0;-3.0688,2.1065,0;-1.732,1.0005,0;-6.0789,-.064,0;.0012,-1.9973,0;-6.8512,2.6883,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-6.4292,.8781,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;-7.6809,-2.4283,0;-3.3479,-1.3543,0;-9.5609,-.6414,0;-5.1893,-1.6993,0;-1.5038,-.2688,0;-6.525,3.6336,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8675,-1.4978,0;-5.2173,.4436,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.1928,-.772,0;-3.8501,.305,0;-8.385,.6344,0;-4.034,1.7125,0;-6.881,-1.3139,0;-2.5415,-.2447,0;-7.8588,1.2777,0;-3.504,2.3526,0;-1.4088,.6191,0;-5.7534,-.4436,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-7.3239,2.8515,0;-6.3786,2.5252,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;-8.1109,-2.6834,0;-3.7794,-1.6068,0;-9.9975,-.3978,0;-5.1834,-2.1992,0;-1.5008,-.7688,0;-6.8527,4.0112,0;-2.4819,5.0802,0;

Duplicates ChEBI186367_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.sdf

Formula	C₂₈H₃₄O₁₆
MW	626.57
InChIKey	CEJOKNKJINIMGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	11
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	-2.82
logP	-2.1842
PSA	254.52
MR	142.568
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.65423
PM7_Total_Energy_ev	-8621.05338
PM7_Electronic_Energy_ev	-84049.74845
PM7_Dipole_Debye	6.54802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	558.25
PM7_COSMO_Volue_cubic_ang	688.21
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.4888793253095707
OPENEYE_Name	(2~{R})-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-methoxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3OC)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O2)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(OC)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3
InChI_3D	1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3/t15-,18+,19+,21+,22+,23-,24+,25-,26+,27-,28-/m1/s1
AuxInfo	1/0/N:26,1,2,3,5,4,14,27,28,7,11,9,10,13,15,12,8,22,23,6,18,16,17,20,21,19,24,25,40,41,33,34,29,37,35,36,38,39,43,42,30,31,32,44/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s21;s20;;s22;s23;d13;s8s15;s22s25;s23s24;s9;s10;s16;s17;s18;s20;s21;s27;s28;s11s24;s12s26;s19s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-7.7016,-.6784,0;-3.3584,.3957,0;-8.0584,.2559,0;-3.7096,1.332,0;-6.7151,-.8423,0;-2.3728,.226,0;-7.4221,1.0341,0;-3.0688,2.1065,0;-1.732,1.0005,0;-6.0789,-.064,0;.0012,-1.9973,0;-6.8512,2.6883,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-6.4292,.8781,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;-7.6809,-2.4283,0;-3.3479,-1.3543,0;-9.5609,-.6414,0;-5.1893,-1.6993,0;-1.5038,-.2688,0;-6.525,3.6336,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8675,-1.4978,0;-5.2173,.4436,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.1928,-.772,0;-3.8501,.305,0;-8.385,.6344,0;-4.034,1.7125,0;-6.881,-1.3139,0;-2.5415,-.2447,0;-7.8588,1.2777,0;-3.504,2.3526,0;-1.4088,.6191,0;-5.7534,-.4436,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-7.3239,2.8515,0;-6.3786,2.5252,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;-8.1109,-2.6834,0;-3.7794,-1.6068,0;-9.9975,-.3978,0;-5.1834,-2.1992,0;-1.5008,-.7688,0;-6.8527,4.0112,0;-2.4819,5.0802,0;
Duplicates	ChEBI186367_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186367_s0.sdf