CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185596_s0 (100211)

Formula C₃₁H₃₈O₁₁

MW 586.63

InChIKey OYSYXFVVAVQJHW-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.08

logP 2.1725

PSA 194.21

MR 153.334

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.34867

PM7_Total_Energy_ev -7568.62651

PM7_Electronic_Energy_ev -83517.6337

PM7_Dipole_Debye 3.91941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 477.36

PM7_COSMO_Volue_cubic_ang 719.15

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.5508725240185033

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-2-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-4-(3-methylbut-2-enyl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CC(C(=O)c2cc(c(cc2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(c(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)[C@H](Cc1ccc(c(c1)CC=C(C)C)O)O)C

InChI 1/C31H38O11/c1-15(2)5-8-18-11-17(7-10-21(18)32)12-23(34)25(35)20-13-19(9-6-16(3)4)22(33)14-24(20)41-31-28(38)26(36)27(37)29(42-31)30(39)40/h5-7,10-11,13-14,23,26-29,31-34,36-38H,8-9,12H2,1-4H3,(H,39,40)/f/h39H

InChI_3D 1S/C31H38O11/c1-15(2)5-8-18-11-17(7-10-21(18)32)12-23(34)25(35)20-13-19(9-6-16(3)4)22(33)14-24(20)41-31-28(38)26(36)27(37)29(42-31)30(39)40/h5-7,10-11,13-14,23,26-29,31-34,36-38H,8-9,12H2,1-4H3,(H,39,40)/t23-,26+,27-,28-,29-,31-/m0/s1

AuxInfo 1/1/N:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,12,31,11,15,21,20,22,19,18,23,35,36,41,32,39,38,40,33,37,42,34/E:(1,2)(3,4)(39,40)/F:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,12,31,11,15,21,20,22,19,18,23,35,36,41,32,39,38,40,37,33,42,34/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;;;s6;d13;d14;;s18;s19;s20;s21;s22;s16;s16;s17;s17;s8s13;s9s14;s7;s15s30;d15;d18;s19s23;s10;s12;s18;s20;s21;s22;s31;s11s23;s1;s2;s3;s4;s5;s13;s14;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;/rC:2.2948,7.8986,0;2.641,8.8424,0;3.5305,3.7227,0;3.9237,7.3012,0;2.8429,1.8392,0;2.5458,3.5487,0;2.938,7.1328,0;4.1748,2.9511,0;4.2699,8.2449,0;3.6302,9.0203,0;2.1987,2.6108,0;3.8342,2.0054,0;6.1442,3.2993,0;6.2413,8.5815,0;1.9049,4.3163,0;6.4858,4.2392,0;6.8799,7.812,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8427,5.0049,0;7.4705,4.4133,0;7.8657,7.9803,0;6.5328,6.8742,0;5.1595,3.1252,0;5.2556,8.4132,0;2.5936,6.194,0;2.2493,5.2552,0;.9197,4.1451,0;-.5734,3.2096,0;0,2.0104,0;3.9746,9.9591,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.3104,5.5995,0;1.2132,2.441,0;1.8023,7.8123,0;2.3194,9.2252,0;3.702,4.1924,0;4.2436,6.9169,0;2.6694,1.3703,0;6.4658,2.9165,0;6.4149,9.0504,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4598,4.6834,0;6.2255,5.3265,0;5.5211,5.3878,0;7.3835,4.9057,0;7.5576,3.9209,0;7.9629,4.5003,0;7.7815,8.4731,0;7.9498,7.4874,0;8.3586,8.0644,0;7.0017,6.7006,0;6.0639,7.0477,0;6.3593,6.4052,0;5.2465,2.6329,0;5.0724,3.6176,0;5.1714,8.9061,0;5.3397,7.9203,0;2.1242,6.3662,0;3.063,6.0218,0;2.7187,5.083,0;3.6542,10.3429,0;4.9677,1.3234,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;.9266,5.2791,0;

Duplicates ChEBI185596_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.sdf

Formula	C₃₁H₃₈O₁₁
MW	586.63
InChIKey	OYSYXFVVAVQJHW-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.08
logP	2.1725
PSA	194.21
MR	153.334
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.34867
PM7_Total_Energy_ev	-7568.62651
PM7_Electronic_Energy_ev	-83517.6337
PM7_Dipole_Debye	3.91941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	477.36
PM7_COSMO_Volue_cubic_ang	719.15
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.5508725240185033
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-2-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-4-(3-methylbut-2-enyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CC(C(=O)c2cc(c(cc2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(c(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)[C@H](Cc1ccc(c(c1)CC=C(C)C)O)O)C
InChI	1/C31H38O11/c1-15(2)5-8-18-11-17(7-10-21(18)32)12-23(34)25(35)20-13-19(9-6-16(3)4)22(33)14-24(20)41-31-28(38)26(36)27(37)29(42-31)30(39)40/h5-7,10-11,13-14,23,26-29,31-34,36-38H,8-9,12H2,1-4H3,(H,39,40)/f/h39H
InChI_3D	1S/C31H38O11/c1-15(2)5-8-18-11-17(7-10-21(18)32)12-23(34)25(35)20-13-19(9-6-16(3)4)22(33)14-24(20)41-31-28(38)26(36)27(37)29(42-31)30(39)40/h5-7,10-11,13-14,23,26-29,31-34,36-38H,8-9,12H2,1-4H3,(H,39,40)/t23-,26+,27-,28-,29-,31-/m0/s1
AuxInfo	1/1/N:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,12,31,11,15,21,20,22,19,18,23,35,36,41,32,39,38,40,33,37,42,34/E:(1,2)(3,4)(39,40)/F:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,12,31,11,15,21,20,22,19,18,23,35,36,41,32,39,38,40,37,33,42,34/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;;;s6;d13;d14;;s18;s19;s20;s21;s22;s16;s16;s17;s17;s8s13;s9s14;s7;s15s30;d15;d18;s19s23;s10;s12;s18;s20;s21;s22;s31;s11s23;s1;s2;s3;s4;s5;s13;s14;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;/rC:2.2948,7.8986,0;2.641,8.8424,0;3.5305,3.7227,0;3.9237,7.3012,0;2.8429,1.8392,0;2.5458,3.5487,0;2.938,7.1328,0;4.1748,2.9511,0;4.2699,8.2449,0;3.6302,9.0203,0;2.1987,2.6108,0;3.8342,2.0054,0;6.1442,3.2993,0;6.2413,8.5815,0;1.9049,4.3163,0;6.4858,4.2392,0;6.8799,7.812,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8427,5.0049,0;7.4705,4.4133,0;7.8657,7.9803,0;6.5328,6.8742,0;5.1595,3.1252,0;5.2556,8.4132,0;2.5936,6.194,0;2.2493,5.2552,0;.9197,4.1451,0;-.5734,3.2096,0;0,2.0104,0;3.9746,9.9591,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.3104,5.5995,0;1.2132,2.441,0;1.8023,7.8123,0;2.3194,9.2252,0;3.702,4.1924,0;4.2436,6.9169,0;2.6694,1.3703,0;6.4658,2.9165,0;6.4149,9.0504,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4598,4.6834,0;6.2255,5.3265,0;5.5211,5.3878,0;7.3835,4.9057,0;7.5576,3.9209,0;7.9629,4.5003,0;7.7815,8.4731,0;7.9498,7.4874,0;8.3586,8.0644,0;7.0017,6.7006,0;6.0639,7.0477,0;6.3593,6.4052,0;5.2465,2.6329,0;5.0724,3.6176,0;5.1714,8.9061,0;5.3397,7.9203,0;2.1242,6.3662,0;3.063,6.0218,0;2.7187,5.083,0;3.6542,10.3429,0;4.9677,1.3234,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;.9266,5.2791,0;
Duplicates	ChEBI185596_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185596_s0.sdf