CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191740_s0 (105498)

Formula C₂₇H₃₂O₁₆

MW 612.54

InChIKey YIVXUBJSZSRYMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.66

logP -2.8383

PSA 265.52

MR 137.838

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.34958

PM7_Total_Energy_ev -8472.03703

PM7_Electronic_Energy_ev -85067.95839

PM7_Dipole_Debye 5.0369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 521.52

PM7_COSMO_Volue_cubic_ang 651.1

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.539904306220096

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

SMILES c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O2)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc3O[C@H](CC(=O)c3c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2

InChI_3D 1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12-,15+,16-,18+,19-,21+,22+,23+,24+,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,14,5,26,27,7,9,13,15,8,10,22,23,6,18,19,11,16,17,20,21,12,24,25,40,41,32,28,36,37,33,34,35,38,39,29,42,30,31,43/E:(1,2)(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s8s15;s22s24;s23s25;s9;s11;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s12s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-4.01,.2191,0;-2.1556,4.0423,0;-4.3571,-.7187,0;-.5258,3.4474,0;-3.0252,.3932,0;-2.5003,3.098,0;-3.7129,-1.4904,0;-.8705,2.5031,0;-2.381,-.3784,0;-4.0133,3.9774,0;-3.1249,-3.1386,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;-2.7216,-1.3241,0;4.8591,4.7683,0;.8675,-1.4978,0;.3454,5.0872,0;-4.0073,1.9691,0;-2.1506,5.7923,0;-5.8688,.163,0;.3402,2.9474,0;-2.1585,.8919,0;-4.8779,4.4799,0;-2.7889,-4.0805,0;-.8675,1.5031,0;-1.5143,-.8772,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-4.5021,.3077,0;-2.6479,4.1301,0;-4.6798,-1.1006,0;-.2048,3.8307,0;-3.196,.8631,0;-2.8236,2.7166,0;-4.147,-1.7384,0;-.378,2.4168,0;-2.0594,.0044,0;-3.7621,4.4097,0;-4.2646,3.5451,0;-3.5959,-3.3066,0;-2.654,-2.9707,0;4.5388,5.1521,0;1.3004,-1.748,0;.3454,5.5872,0;-4.44,2.2198,0;-2.5829,6.0435,0;-6.3029,-.0851,0;.7732,3.1974,0;-1.7258,.6412,0;-4.8764,4.9799,0;-3.1128,-4.4615,0;

Duplicates ChEBI191740_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.sdf

Formula	C₂₇H₃₂O₁₆
MW	612.54
InChIKey	YIVXUBJSZSRYMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.66
logP	-2.8383
PSA	265.52
MR	137.838
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.34958
PM7_Total_Energy_ev	-8472.03703
PM7_Electronic_Energy_ev	-85067.95839
PM7_Dipole_Debye	5.0369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	521.52
PM7_COSMO_Volue_cubic_ang	651.1
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.539904306220096
OPENEYE_Name	(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O2)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc3O[C@H](CC(=O)c3c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2
InChI_3D	1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12-,15+,16-,18+,19-,21+,22+,23+,24+,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,14,5,26,27,7,9,13,15,8,10,22,23,6,18,19,11,16,17,20,21,12,24,25,40,41,32,28,36,37,33,34,35,38,39,29,42,30,31,43/E:(1,2)(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s8s15;s22s24;s23s25;s9;s11;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s12s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-4.01,.2191,0;-2.1556,4.0423,0;-4.3571,-.7187,0;-.5258,3.4474,0;-3.0252,.3932,0;-2.5003,3.098,0;-3.7129,-1.4904,0;-.8705,2.5031,0;-2.381,-.3784,0;-4.0133,3.9774,0;-3.1249,-3.1386,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;-2.7216,-1.3241,0;4.8591,4.7683,0;.8675,-1.4978,0;.3454,5.0872,0;-4.0073,1.9691,0;-2.1506,5.7923,0;-5.8688,.163,0;.3402,2.9474,0;-2.1585,.8919,0;-4.8779,4.4799,0;-2.7889,-4.0805,0;-.8675,1.5031,0;-1.5143,-.8772,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-4.5021,.3077,0;-2.6479,4.1301,0;-4.6798,-1.1006,0;-.2048,3.8307,0;-3.196,.8631,0;-2.8236,2.7166,0;-4.147,-1.7384,0;-.378,2.4168,0;-2.0594,.0044,0;-3.7621,4.4097,0;-4.2646,3.5451,0;-3.5959,-3.3066,0;-2.654,-2.9707,0;4.5388,5.1521,0;1.3004,-1.748,0;.3454,5.5872,0;-4.44,2.2198,0;-2.5829,6.0435,0;-6.3029,-.0851,0;.7732,3.1974,0;-1.7258,.6412,0;-4.8764,4.9799,0;-3.1128,-4.4615,0;
Duplicates	ChEBI191740_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191740_s0.sdf