CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185460_s0 (100090)

Formula C₃₁H₃₈O₁₁

MW 586.63

InChIKey WRZIGJWOMHXDQO-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 1.42

logP 2.1725

PSA 194.21

MR 153.334

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.02313

PM7_Total_Energy_ev -7568.90773

PM7_Electronic_Energy_ev -78260.05035

PM7_Dipole_Debye 5.51381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 535.94

PM7_COSMO_Volue_cubic_ang 708.52

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.011565062607415

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

SMILES c1cc(c(cc1CC(C(=O)c2cc(c(cc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(c(cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)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)24(14-22(20)33)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)24(14-22(20)33)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:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,11,31,12,15,21,20,22,19,18,23,35,36,41,32,39,38,40,33,37,42,34/E:(1,2)(3,4)(39,40)/F:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,11,31,12,15,21,20,22,19,18,23,35,36,41,32,39,38,40,37,33,42,34/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;s11;s18;s20;s21;s22;s31;s12s23;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:7.1885,6.1038,0;7.5361,7.047,0;3.5424,3.7226,0;5.5605,6.7036,0;2.8463,1.8421,0;4.1799,2.9521,0;6.2025,5.9369,0;2.5517,3.5519,0;5.908,7.6469,0;6.8976,7.8234,0;3.8369,2.0128,0;2.1987,2.6108,0;1.2768,5.0928,0;4.624,9.1802,0;5.1654,3.1219,0;1.6252,6.0301,0;3.639,9.0075,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9877,6.8006,0;2.6112,6.197,0;2.997,9.7742,0;3.296,8.0682,0;1.9143,4.3224,0;5.266,8.4135,0;5.8568,4.9986,0;5.5111,4.0602,0;5.8052,2.3533,0;-.5734,3.2096,0;0,2.0104,0;7.2433,8.7617,0;4.4778,1.2451,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;6.4495,3.7145,0;1.2132,2.441,0;7.5079,5.7191,0;8.029,7.1305,0;3.7159,4.1915,0;5.0679,6.618,0;2.6748,1.3724,0;.7838,5.0094,0;4.7954,9.6499,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.6025,6.4818,0;1.373,7.1193,0;.669,7.1858,0;2.5278,6.69,0;2.6946,5.704,0;3.1042,6.2804,0;2.6136,9.4532,0;3.3803,10.0952,0;2.6759,10.1576,0;2.8264,8.2397,0;3.7657,7.8967,0;3.1246,7.5985,0;1.529,4.0036,0;2.2995,4.6411,0;5.6493,8.7346,0;4.8827,8.0925,0;5.3877,5.1714,0;6.326,4.8257,0;5.0419,4.2331,0;7.736,8.8466,0;4.3056,.7757,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;6.5343,3.2218,0;

Duplicates ChEBI185460_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.sdf

Formula	C₃₁H₃₈O₁₁
MW	586.63
InChIKey	WRZIGJWOMHXDQO-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	1.42
logP	2.1725
PSA	194.21
MR	153.334
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.02313
PM7_Total_Energy_ev	-7568.90773
PM7_Electronic_Energy_ev	-78260.05035
PM7_Dipole_Debye	5.51381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	535.94
PM7_COSMO_Volue_cubic_ang	708.52
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.011565062607415
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-4-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-2-(3-methylbut-2-enyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CC(C(=O)c2cc(c(cc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(c(cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)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)24(14-22(20)33)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)24(14-22(20)33)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:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,11,31,12,15,21,20,22,19,18,23,35,36,41,32,39,38,40,33,37,42,34/E:(1,2)(3,4)(39,40)/F:26,27,24,25,14,13,1,29,28,2,4,30,3,5,17,16,7,9,8,6,10,11,31,12,15,21,20,22,19,18,23,35,36,41,32,39,38,40,37,33,42,34/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;s11;s18;s20;s21;s22;s31;s12s23;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:7.1885,6.1038,0;7.5361,7.047,0;3.5424,3.7226,0;5.5605,6.7036,0;2.8463,1.8421,0;4.1799,2.9521,0;6.2025,5.9369,0;2.5517,3.5519,0;5.908,7.6469,0;6.8976,7.8234,0;3.8369,2.0128,0;2.1987,2.6108,0;1.2768,5.0928,0;4.624,9.1802,0;5.1654,3.1219,0;1.6252,6.0301,0;3.639,9.0075,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9877,6.8006,0;2.6112,6.197,0;2.997,9.7742,0;3.296,8.0682,0;1.9143,4.3224,0;5.266,8.4135,0;5.8568,4.9986,0;5.5111,4.0602,0;5.8052,2.3533,0;-.5734,3.2096,0;0,2.0104,0;7.2433,8.7617,0;4.4778,1.2451,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;6.4495,3.7145,0;1.2132,2.441,0;7.5079,5.7191,0;8.029,7.1305,0;3.7159,4.1915,0;5.0679,6.618,0;2.6748,1.3724,0;.7838,5.0094,0;4.7954,9.6499,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.6025,6.4818,0;1.373,7.1193,0;.669,7.1858,0;2.5278,6.69,0;2.6946,5.704,0;3.1042,6.2804,0;2.6136,9.4532,0;3.3803,10.0952,0;2.6759,10.1576,0;2.8264,8.2397,0;3.7657,7.8967,0;3.1246,7.5985,0;1.529,4.0036,0;2.2995,4.6411,0;5.6493,8.7346,0;4.8827,8.0925,0;5.3877,5.1714,0;6.326,4.8257,0;5.0419,4.2331,0;7.736,8.8466,0;4.3056,.7757,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;6.5343,3.2218,0;
Duplicates	ChEBI185460_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185460_s0.sdf