CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190777_s0 (104669)

Formula C₂₅H₂₈O₁₀

MW 488.49

InChIKey WYFPUFDYZNZBDD-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.1

logP 1.1808

PSA 177.14

MR 126.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.25138

PM7_Total_Energy_ev -6400.54939

PM7_Electronic_Energy_ev -56522.38319

PM7_Dipole_Debye 5.08714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 473.68

PM7_COSMO_Volue_cubic_ang 565.73

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.99637314172448

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-2-[(~{E},3~{S})-4-hydroxy-3-methyl-but-1-enyl]-5-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C=CC(C)CO)O)O

Canonical_SMILES OC[C@H](/C=C/c1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(cc1O)/C=C/c1ccc(cc1)O)C

InChI 1/C25H28O10/c1-13(12-26)2-9-17-18(28)10-15(4-3-14-5-7-16(27)8-6-14)11-19(17)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-11,13,20-23,25-31H,12H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H28O10/c1-13(12-26)2-9-17-18(28)10-15(4-3-14-5-7-16(27)8-6-14)11-19(17)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-11,13,20-23,25-31H,12H2,1H3,(H,32,33)/b4-3+,9-2+/t13-,20-,21-,22-,23-,25+/m0/s1

AuxInfo 1/1/N:23,16,13,14,1,2,3,4,15,5,6,24,25,7,8,10,9,11,12,20,19,21,18,17,22,34,28,29,32,31,33,26,30,35,27/E:(5,6)(7,8)(32,33)/F:23,16,13,14,1,2,3,4,15,5,6,24,25,7,8,10,9,11,12,20,19,21,18,17,22,34,28,29,32,31,33,30,26,35,27/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;s17;s18;s19;s20;s21;;;s16s23s24;d17;s18s22;s10;s11;s17;s19;s20;s21;s24;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;s33;s34;/rC:7.0887,.8227,0;5.7568,-.2892,0;7.7329,.0511,0;6.401,-1.0608,0;4.1799,2.9521,0;2.8463,1.8421,0;6.1039,.6487,0;3.8369,2.0128,0;2.5517,3.5519,0;7.3923,-.8946,0;3.5424,3.7226,0;2.1987,2.6108,0;5.463,1.4163,0;4.4778,1.2451,0;1.9143,4.3224,0;.9283,4.1555,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0612,5.5635,0;-.4797,4.2885,0;.2908,4.926,0;-3.2346,1.9602,0;0,2.0104,0;8.0332,-1.6622,0;3.8894,4.6604,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;-1.2501,3.651,0;1.2132,2.441,0;7.2602,1.2924,0;5.2641,-.3741,0;8.2253,.1382,0;6.2275,-1.5297,0;4.6727,3.037,0;2.6748,1.3724,0;5.6352,1.8857,0;4.3056,.7757,0;2.0885,4.791,0;.754,3.6868,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.38,5.1782,0;.7425,5.9487,0;1.4464,5.8822,0;-.7984,4.6737,0;-.1609,3.9032,0;-.028,5.3112,0;8.5259,-1.5766,0;3.5701,5.0452,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;-1.7188,3.8252,0;

Duplicates ChEBI190777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.sdf

Formula	C₂₅H₂₈O₁₀
MW	488.49
InChIKey	WYFPUFDYZNZBDD-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.1
logP	1.1808
PSA	177.14
MR	126.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.25138
PM7_Total_Energy_ev	-6400.54939
PM7_Electronic_Energy_ev	-56522.38319
PM7_Dipole_Debye	5.08714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	473.68
PM7_COSMO_Volue_cubic_ang	565.73
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.99637314172448
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-2-[(~{E},3~{S})-4-hydroxy-3-methyl-but-1-enyl]-5-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C=CC(C)CO)O)O
Canonical_SMILES	OC[C@H](/C=C/c1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(cc1O)/C=C/c1ccc(cc1)O)C
InChI	1/C25H28O10/c1-13(12-26)2-9-17-18(28)10-15(4-3-14-5-7-16(27)8-6-14)11-19(17)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-11,13,20-23,25-31H,12H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H28O10/c1-13(12-26)2-9-17-18(28)10-15(4-3-14-5-7-16(27)8-6-14)11-19(17)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-11,13,20-23,25-31H,12H2,1H3,(H,32,33)/b4-3+,9-2+/t13-,20-,21-,22-,23-,25+/m0/s1
AuxInfo	1/1/N:23,16,13,14,1,2,3,4,15,5,6,24,25,7,8,10,9,11,12,20,19,21,18,17,22,34,28,29,32,31,33,26,30,35,27/E:(5,6)(7,8)(32,33)/F:23,16,13,14,1,2,3,4,15,5,6,24,25,7,8,10,9,11,12,20,19,21,18,17,22,34,28,29,32,31,33,30,26,35,27/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;s9;w15;;s17;s18;s19;s20;s21;;;s16s23s24;d17;s18s22;s10;s11;s17;s19;s20;s21;s24;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;s33;s34;/rC:7.0887,.8227,0;5.7568,-.2892,0;7.7329,.0511,0;6.401,-1.0608,0;4.1799,2.9521,0;2.8463,1.8421,0;6.1039,.6487,0;3.8369,2.0128,0;2.5517,3.5519,0;7.3923,-.8946,0;3.5424,3.7226,0;2.1987,2.6108,0;5.463,1.4163,0;4.4778,1.2451,0;1.9143,4.3224,0;.9283,4.1555,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0612,5.5635,0;-.4797,4.2885,0;.2908,4.926,0;-3.2346,1.9602,0;0,2.0104,0;8.0332,-1.6622,0;3.8894,4.6604,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;-1.2501,3.651,0;1.2132,2.441,0;7.2602,1.2924,0;5.2641,-.3741,0;8.2253,.1382,0;6.2275,-1.5297,0;4.6727,3.037,0;2.6748,1.3724,0;5.6352,1.8857,0;4.3056,.7757,0;2.0885,4.791,0;.754,3.6868,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.38,5.1782,0;.7425,5.9487,0;1.4464,5.8822,0;-.7984,4.6737,0;-.1609,3.9032,0;-.028,5.3112,0;8.5259,-1.5766,0;3.5701,5.0452,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;-1.7188,3.8252,0;
Duplicates	ChEBI190777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190777_s0.sdf