CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181809 (97215)

Formula C₃₀H₃₄O₁₂

MW 586.59

InChIKey OWWJIYCJJLVSON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.41

logP 0.159

PSA 181.44

MR 145.656

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.23892

PM7_Total_Energy_ev -7685.95935

PM7_Electronic_Energy_ev -72561.38451

PM7_Dipole_Debye 4.11315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 580.44

PM7_COSMO_Volue_cubic_ang 681.35

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 3.271255880318229

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)C=Cc4ccccc4)O)O)O)C)O)O

Canonical_SMILES O=C(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c2ccccc2)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccccc1

InChI 1/C30H34O12/c1-17-23(33)26(36)28(41-21(31)14-12-18-8-4-2-5-9-18)30(39-17)38-16-20-24(34)25(35)27(37)29(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3

InChI_3D 1S/C30H34O12/c1-17-23(33)26(36)28(41-21(31)14-12-18-8-4-2-5-9-18)30(39-17)38-16-20-24(34)25(35)27(37)29(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/b14-12+,15-13+/t17-,20+,23-,24+,25-,26+,27+,28+,29-,30+/m0/s1

AuxInfo 1/0/N:29,1,2,3,4,5,6,7,8,9,10,13,14,15,16,30,25,11,12,26,17,18,22,21,19,20,23,24,27,28,31,32,38,37,35,36,39,42,33,34,40,41/E:(4,5)(6,7)(8,9)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;;s19;s20;s19;s20;s22;s21;s23;s24;s25;s26;d17;d18;s25s28;s26s27;s19;s20;s21;s22;s23;s17s24;s18s27;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;/rC:-1.0558,-4.8207,0;1.3201,7.7413,0;-2.0392,-5.0021,0;-.7157,-3.8803,0;1.9621,6.9746,0;.3341,7.5744,0;-2.6892,-4.2353,0;-1.3656,-3.1135,0;1.6146,6.0313,0;-.0134,6.6312,0;-2.3556,-3.2871,0;.6251,5.8549,0;-3.0022,-2.5242,0;.2794,4.9165,0;-3.9861,-2.7027,0;.9192,4.1479,0;-4.6327,-1.9399,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-4.8004,3.114,0;-2.5903,1.1954,0;-5.6166,-2.1184,0;-.412,3.0398,0;-4.5592,1.8494,0;0,2.0104,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.2077,-.4429,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;1.2132,2.441,0;-3.5748,1.0198,0;-.7325,-5.2022,0;1.493,8.2105,0;-2.2072,-5.473,0;-.2236,-3.7918,0;2.4548,7.0602,0;.0148,7.9591,0;-3.1809,-4.326,0;-1.1955,-2.6433,0;1.9356,5.648,0;-.5064,6.5477,0;-2.8335,-2.0535,0;-.2134,4.8316,0;-4.1548,-3.1734,0;1.4119,4.2328,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-5.1865,3.4316,0;-4.4142,2.7964,0;-4.4828,3.5002,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.6999,-.5306,0;-8.3485,1.897,0;2.9122,.4164,0;

Duplicates ChEBI181809;ChEBI182303_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.sdf

Formula	C₃₀H₃₄O₁₂
MW	586.59
InChIKey	OWWJIYCJJLVSON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.41
logP	0.159
PSA	181.44
MR	145.656
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.23892
PM7_Total_Energy_ev	-7685.95935
PM7_Electronic_Energy_ev	-72561.38451
PM7_Dipole_Debye	4.11315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	580.44
PM7_COSMO_Volue_cubic_ang	681.35
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	3.271255880318229
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)C=Cc4ccccc4)O)O)O)C)O)O
Canonical_SMILES	O=C(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c2ccccc2)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccccc1
InChI	1/C30H34O12/c1-17-23(33)26(36)28(41-21(31)14-12-18-8-4-2-5-9-18)30(39-17)38-16-20-24(34)25(35)27(37)29(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3
InChI_3D	1S/C30H34O12/c1-17-23(33)26(36)28(41-21(31)14-12-18-8-4-2-5-9-18)30(39-17)38-16-20-24(34)25(35)27(37)29(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/b14-12+,15-13+/t17-,20+,23-,24+,25-,26+,27+,28+,29-,30+/m0/s1
AuxInfo	1/0/N:29,1,2,3,4,5,6,7,8,9,10,13,14,15,16,30,25,11,12,26,17,18,22,21,19,20,23,24,27,28,31,32,38,37,35,36,39,42,33,34,40,41/E:(4,5)(6,7)(8,9)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;;s19;s20;s19;s20;s22;s21;s23;s24;s25;s26;d17;d18;s25s28;s26s27;s19;s20;s21;s22;s23;s17s24;s18s27;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;/rC:-1.0558,-4.8207,0;1.3201,7.7413,0;-2.0392,-5.0021,0;-.7157,-3.8803,0;1.9621,6.9746,0;.3341,7.5744,0;-2.6892,-4.2353,0;-1.3656,-3.1135,0;1.6146,6.0313,0;-.0134,6.6312,0;-2.3556,-3.2871,0;.6251,5.8549,0;-3.0022,-2.5242,0;.2794,4.9165,0;-3.9861,-2.7027,0;.9192,4.1479,0;-4.6327,-1.9399,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-4.8004,3.114,0;-2.5903,1.1954,0;-5.6166,-2.1184,0;-.412,3.0398,0;-4.5592,1.8494,0;0,2.0104,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.2077,-.4429,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;1.2132,2.441,0;-3.5748,1.0198,0;-.7325,-5.2022,0;1.493,8.2105,0;-2.2072,-5.473,0;-.2236,-3.7918,0;2.4548,7.0602,0;.0148,7.9591,0;-3.1809,-4.326,0;-1.1955,-2.6433,0;1.9356,5.648,0;-.5064,6.5477,0;-2.8335,-2.0535,0;-.2134,4.8316,0;-4.1548,-3.1734,0;1.4119,4.2328,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-5.1865,3.4316,0;-4.4142,2.7964,0;-4.4828,3.5002,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.6999,-.5306,0;-8.3485,1.897,0;2.9122,.4164,0;
Duplicates	ChEBI181809;ChEBI182303_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181809.sdf