CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182372 (97518)

Formula C₂₁H₃₀O₁₂

MW 474.46

InChIKey SFQLDKSMEHBZRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.41

logP -3.2275

PSA 198.76

MR 108.838

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.43666

PM7_Total_Energy_ev -6526.41484

PM7_Electronic_Energy_ev -60351.41187

PM7_Dipole_Debye 4.79302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 422.9

PM7_COSMO_Volue_cubic_ang 563.71

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.6120230481051148

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-allyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES C=CCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2

InChI_3D 1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1

AuxInfo 1/0/N:7,8,19,1,2,3,20,21,4,5,6,15,16,11,12,9,10,13,14,17,18,30,31,26,27,24,25,28,29,32,33,22,23/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;s9;s10;s11;s12;s13;s14;s4s8;s15;s16;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s20;s21;s5s17;s6s18;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;6.7851,2.5019,0;6.1487,3.2733,0;;2.5742,6.9682,0;-.8675,.4975,0;1.5919,7.1553,0;.8675,.4975,0;2.9088,6.0258,0;-.8675,1.5027,0;.9374,6.3923,0;.8675,1.5027,0;2.2544,5.2628,0;5.1625,3.1078,0;-1.4725,3.1448,0;-.5908,5.5398,0;0,2.0104,0;1.2654,5.4422,0;1.1236,-1.3417,0;4.3006,7.2551,0;-1.4629,-1.1481,0;2.2113,8.792,0;1.8525,.6702,0;3.544,5.2534,0;-1.8182,4.0831,0;-1.4642,5.0526,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;7.2782,2.5846,0;6.6101,2.0335,0;6.3236,3.7417,0;-.321,-.3833,0;2.5801,7.4681,0;-1.36,.5838,0;1.1618,7.4104,0;1.0376,.0273,0;3.344,6.2719,0;-1.3597,1.4149,0;.621,6.7794,0;1.3597,1.4149,0;2.6852,5.0089,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.8344,5.9764,0;-.3473,5.1031,0;.9521,-1.8113,0;4.4762,7.7232,0;-1.9551,-1.2359,0;1.8948,9.1791,0;2.1735,.2869,0;4.0373,5.3354,0;-2.311,4.168,0;-1.8934,5.309,0;

Duplicates ChEBI182372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.sdf

Formula	C₂₁H₃₀O₁₂
MW	474.46
InChIKey	SFQLDKSMEHBZRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.41
logP	-3.2275
PSA	198.76
MR	108.838
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.43666
PM7_Total_Energy_ev	-6526.41484
PM7_Electronic_Energy_ev	-60351.41187
PM7_Dipole_Debye	4.79302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	422.9
PM7_COSMO_Volue_cubic_ang	563.71
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.6120230481051148
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-allyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	C=CCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2
InChI_3D	1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
AuxInfo	1/0/N:7,8,19,1,2,3,20,21,4,5,6,15,16,11,12,9,10,13,14,17,18,30,31,26,27,24,25,28,29,32,33,22,23/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;s9;s10;s11;s12;s13;s14;s4s8;s15;s16;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s20;s21;s5s17;s6s18;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;6.7851,2.5019,0;6.1487,3.2733,0;;2.5742,6.9682,0;-.8675,.4975,0;1.5919,7.1553,0;.8675,.4975,0;2.9088,6.0258,0;-.8675,1.5027,0;.9374,6.3923,0;.8675,1.5027,0;2.2544,5.2628,0;5.1625,3.1078,0;-1.4725,3.1448,0;-.5908,5.5398,0;0,2.0104,0;1.2654,5.4422,0;1.1236,-1.3417,0;4.3006,7.2551,0;-1.4629,-1.1481,0;2.2113,8.792,0;1.8525,.6702,0;3.544,5.2534,0;-1.8182,4.0831,0;-1.4642,5.0526,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;7.2782,2.5846,0;6.6101,2.0335,0;6.3236,3.7417,0;-.321,-.3833,0;2.5801,7.4681,0;-1.36,.5838,0;1.1618,7.4104,0;1.0376,.0273,0;3.344,6.2719,0;-1.3597,1.4149,0;.621,6.7794,0;1.3597,1.4149,0;2.6852,5.0089,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.8344,5.9764,0;-.3473,5.1031,0;.9521,-1.8113,0;4.4762,7.7232,0;-1.9551,-1.2359,0;1.8948,9.1791,0;2.1735,.2869,0;4.0373,5.3354,0;-2.311,4.168,0;-1.8934,5.309,0;
Duplicates	ChEBI182372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182372.sdf