CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182258_s0 (97458)

Formula C₂₆H₃₄O₁₂

MW 538.55

InChIKey XBTCTDQFKYYTLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.02

logP -0.2876

PSA 187.76

MR 132.809

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.02324

PM7_Total_Energy_ev -7193.38869

PM7_Electronic_Energy_ev -69292.69756

PM7_Dipole_Debye 3.58678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 628.67

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.3469309558117195

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{S})-3-hydroxy-1-(3-hydroxy-4-methoxy-phenyl)-2-[4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C=CCO)OC)OC(CO)C(c2ccc(c(c2)O)OC)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO

InChI 1/C26H34O12/c1-34-17-8-6-15(11-16(17)30)25(38-26-24(33)23(32)22(31)20(12-28)37-26)21(13-29)36-18-7-5-14(4-3-9-27)10-19(18)35-2/h3-8,10-11,20-33H,9,12-13H2,1-2H3

InChI_3D 1S/C26H34O12/c1-34-17-8-6-15(11-16(17)30)25(38-26-24(33)23(32)22(31)20(12-28)37-26)21(13-29)36-18-7-5-14(4-3-9-27)10-19(18)35-2/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20-,21+,22-,23+,24-,25-,26+/m1/s1

AuxInfo 1/0/N:20,21,14,13,1,2,3,4,22,5,6,23,24,7,8,12,9,10,11,18,26,16,15,17,25,19,32,33,34,28,30,29,31,35,36,37,27,38/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;;s15;s15;s16;s17;;;s14;s18;;s8;s24s25;s18s19;s12;s15;s16;s17;s22;s23;s24;s9s20;s11s21;s10s26;s19s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:-1.7832,6.6034,0;2.6685,2.0484,0;-1.1434,5.8348,0;3.6053,1.6986,0;-.4529,7.7174,0;3.2708,3.6756,0;-1.443,7.5438,0;2.4973,3.0337,0;4.3788,2.3406,0;-.1533,6.0084,0;.197,6.9506,0;4.2155,3.3323,0;-2.0861,8.3095,0;-1.7446,9.2494,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4811,1.0045,0;1.824,6.3566,0;-2.3877,10.0151,0;-1.2132,2.441,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;0,2.0104,0;4.985,3.971,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.0308,10.7809,0;-2.1516,2.0953,0;-1.2561,4.4165,0;5.3156,1.9907,0;1.182,7.1232,0;.9663,4.6634,0;1.2132,2.441,0;-2.2757,6.5171,0;2.2837,1.7291,0;-1.3155,5.3654,0;3.6888,1.2056,0;-.2828,8.1875,0;3.1851,4.1683,0;-2.5785,8.2225,0;-1.2522,9.3364,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.988,.9218,0;5.9742,1.0872,0;5.5638,.5114,0;1.4407,6.0356,0;2.2073,6.6776,0;2.145,5.9732,0;-2.0048,10.3367,0;-2.7706,9.6936,0;-1.3861,2.9102,0;-.744,2.6139,0;-.4906,3.6016,0;-.1449,4.54,0;1.7318,3.8486,0;.4477,3.2559,0;5.4539,3.7975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.8601,11.2508,0;-2.5358,2.4152,0;-1.6404,4.0966,0;

Duplicates ChEBI182258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.sdf

Formula	C₂₆H₃₄O₁₂
MW	538.55
InChIKey	XBTCTDQFKYYTLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.02
logP	-0.2876
PSA	187.76
MR	132.809
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.02324
PM7_Total_Energy_ev	-7193.38869
PM7_Electronic_Energy_ev	-69292.69756
PM7_Dipole_Debye	3.58678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	628.67
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.3469309558117195
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{S})-3-hydroxy-1-(3-hydroxy-4-methoxy-phenyl)-2-[4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C=CCO)OC)OC(CO)C(c2ccc(c(c2)O)OC)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO
InChI	1/C26H34O12/c1-34-17-8-6-15(11-16(17)30)25(38-26-24(33)23(32)22(31)20(12-28)37-26)21(13-29)36-18-7-5-14(4-3-9-27)10-19(18)35-2/h3-8,10-11,20-33H,9,12-13H2,1-2H3
InChI_3D	1S/C26H34O12/c1-34-17-8-6-15(11-16(17)30)25(38-26-24(33)23(32)22(31)20(12-28)37-26)21(13-29)36-18-7-5-14(4-3-9-27)10-19(18)35-2/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20-,21+,22-,23+,24-,25-,26+/m1/s1
AuxInfo	1/0/N:20,21,14,13,1,2,3,4,22,5,6,23,24,7,8,12,9,10,11,18,26,16,15,17,25,19,32,33,34,28,30,29,31,35,36,37,27,38/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;;s15;s15;s16;s17;;;s14;s18;;s8;s24s25;s18s19;s12;s15;s16;s17;s22;s23;s24;s9s20;s11s21;s10s26;s19s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:-1.7832,6.6034,0;2.6685,2.0484,0;-1.1434,5.8348,0;3.6053,1.6986,0;-.4529,7.7174,0;3.2708,3.6756,0;-1.443,7.5438,0;2.4973,3.0337,0;4.3788,2.3406,0;-.1533,6.0084,0;.197,6.9506,0;4.2155,3.3323,0;-2.0861,8.3095,0;-1.7446,9.2494,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4811,1.0045,0;1.824,6.3566,0;-2.3877,10.0151,0;-1.2132,2.441,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;0,2.0104,0;4.985,3.971,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.0308,10.7809,0;-2.1516,2.0953,0;-1.2561,4.4165,0;5.3156,1.9907,0;1.182,7.1232,0;.9663,4.6634,0;1.2132,2.441,0;-2.2757,6.5171,0;2.2837,1.7291,0;-1.3155,5.3654,0;3.6888,1.2056,0;-.2828,8.1875,0;3.1851,4.1683,0;-2.5785,8.2225,0;-1.2522,9.3364,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.988,.9218,0;5.9742,1.0872,0;5.5638,.5114,0;1.4407,6.0356,0;2.2073,6.6776,0;2.145,5.9732,0;-2.0048,10.3367,0;-2.7706,9.6936,0;-1.3861,2.9102,0;-.744,2.6139,0;-.4906,3.6016,0;-.1449,4.54,0;1.7318,3.8486,0;.4477,3.2559,0;5.4539,3.7975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.8601,11.2508,0;-2.5358,2.4152,0;-1.6404,4.0966,0;
Duplicates	ChEBI182258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182258_s0.sdf