CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190883_s0 (104766)

Formula C₄₅H₄₆O₁₆

MW 842.85

InChIKey IVHKEHGDCKWZOA-VOTGCYKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 112

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.87

logP 4.998

PSA 295.36

MR 221.894

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.55828

PM7_Total_Energy_ev -10871.68215

PM7_Electronic_Energy_ev -137551.23136

PM7_Dipole_Debye 7.99219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 672.99

PM7_COSMO_Volue_cubic_ang 990.3

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.8167165443966606

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[2,6-dihydroxy-4-[(~{E})-2-(2,4,5-trihydroxyphenyl)vinyl]phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)c5c(cc(cc5O)C=Cc6cc(c(cc6O)O)O)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)c1c(O)cc(cc1O)/C=C/c1cc(O)c(cc1O)O)C

InChI 1/C45H46O16/c1-19(2)4-8-25-29(46)11-10-26(38(25)53)39(54)36-27(24-9-7-23(17-31(24)48)60-45-42(57)40(55)41(56)43(61-45)44(58)59)12-20(3)13-28(36)37-34(51)14-21(15-35(37)52)5-6-22-16-32(49)33(50)18-30(22)47/h4-7,9-11,13-18,27-28,36,40-43,45-53,55-57H,8,12H2,1-3H3,(H,58,59)/f/h58H

InChI_3D 1S/C45H46O16/c1-19(2)4-8-25-29(46)11-10-26(38(25)53)39(54)36-27(24-9-7-23(17-31(24)48)60-45-42(57)40(55)41(56)43(61-45)44(58)59)12-20(3)13-28(36)37-34(51)14-21(15-35(37)52)5-6-22-16-32(49)33(50)18-30(22)47/h4-7,9-11,13-18,27-28,36,40-43,45-53,55-57H,8,12H2,1-3H3,(H,58,59)/b6-5+/t27-,28-,36+,40+,41-,42+,43-,45+/m1/s1

AuxInfo 1/1/N:43,44,42,29,27,28,4,45,2,1,3,33,25,5,6,7,8,9,31,26,11,12,16,13,15,10,35,34,17,21,22,20,23,18,19,36,14,24,30,39,38,40,37,32,41,49,53,54,52,55,50,51,56,46,59,58,60,47,57,61,48/E:(1,2)(14,15)(34,35)(51,52)(58,59)/F:43,44,42,29,27,28,4,45,2,1,3,33,25,5,6,7,8,9,31,26,11,12,16,13,15,10,35,34,17,21,22,20,23,18,19,36,14,24,30,39,38,40,37,32,41,49,53,54,52,55,50,51,56,46,59,58,60,57,47,61,48/E:(1,2)(14,15)(34,35)(51,52)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;d5s6;d7;s2;;;s4d8;s3d15;s5d14;d6s14;s7;d9s12;s8d13;s9d20;d10s15;;d25;s11;s12w27;;s10;d29;;s26;s14s25;s13s33;s30s34s35;s32;s37;s38;s39;s40;s26;s31;s31;s15s29;d30;d32;s37s41;s17;s18;s19;s20;s21;s22;s23;s24;s32;s38;s39;s40;s16s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:9.2653,.6687,0;3.8258,2.0086,0;9.261,-.3313,0;2.8396,1.8432,0;10.7892,4.6794,0;9.9326,6.1883,0;14.262,5.6463,0;2.5476,3.5535,0;14.2826,7.6514,0;8.3955,1.1725,0;10.7994,5.6793,0;13.4018,6.1565,0;4.1747,2.9514,0;9.0541,4.6922,0;7.5259,-.3288,0;2.1987,2.6108,0;8.3957,-.8326,0;9.9209,4.1832,0;9.0556,5.6973,0;15.1369,6.1413,0;13.4077,7.1565,0;3.5374,3.7286,0;15.1517,7.1463,0;7.5214,.6764,0;7.1969,4.7706,0;6.2127,4.9477,0;11.6698,6.1717,0;12.5314,5.6641,0;5.7953,-1.3314,0;8.3999,2.1725,0;5.7968,-2.3314,0;-1.2132,2.441,0;5.5628,4.1876,0;7.5347,3.8239,0;5.9006,3.2409,0;6.8883,3.0542,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8767,5.8895,0;6.6636,-2.8301,0;4.9315,-2.8327,0;6.6606,-.8301,0;9.2682,2.6687,0;-.5734,3.2096,0;0,2.0104,0;8.3957,-1.8326,0;9.915,3.1832,0;8.1932,6.2037,0;15.997,5.6311,0;12.5454,7.6628,0;3.8844,4.6664,0;16.022,7.6386,0;6.6561,1.1776,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;9.6991,.9174,0;4.1446,1.6234,0;9.6936,-.582,0;2.6661,1.3742,0;11.2203,4.4262,0;9.9378,6.6883,0;14.2568,5.1464,0;2.2271,3.9373,0;14.2856,8.1514,0;7.5202,5.1521,0;11.6742,6.6717,0;12.527,5.1641,0;5.3619,-1.082,0;5.128,3.9408,0;5.2446,4.5733,0;7.8552,3.4401,0;5.8955,2.7409,0;6.7133,2.5858,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4058,5.7215,0;6.3476,6.0576,0;5.7087,6.3605,0;6.9129,-2.3967,0;6.4142,-3.2634,0;7.097,-3.0794,0;5.1822,-3.2653,0;4.6809,-2.4,0;4.4989,-3.0833,0;6.9112,-1.2627,0;6.4099,-.3974,0;7.9627,-2.0826,0;10.3465,2.9307,0;8.1969,6.7037,0;15.9911,5.1311,0;12.5491,8.1628,0;3.5651,5.0512,0;16.4528,7.3848,0;6.2227,.9283,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190883_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.sdf

Formula	C₄₅H₄₆O₁₆
MW	842.85
InChIKey	IVHKEHGDCKWZOA-VOTGCYKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	112
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.87
logP	4.998
PSA	295.36
MR	221.894
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.55828
PM7_Total_Energy_ev	-10871.68215
PM7_Electronic_Energy_ev	-137551.23136
PM7_Dipole_Debye	7.99219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	672.99
PM7_COSMO_Volue_cubic_ang	990.3
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.8167165443966606
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[2,6-dihydroxy-4-[(~{E})-2-(2,4,5-trihydroxyphenyl)vinyl]phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)c5c(cc(cc5O)C=Cc6cc(c(cc6O)O)O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)c1c(O)cc(cc1O)/C=C/c1cc(O)c(cc1O)O)C
InChI	1/C45H46O16/c1-19(2)4-8-25-29(46)11-10-26(38(25)53)39(54)36-27(24-9-7-23(17-31(24)48)60-45-42(57)40(55)41(56)43(61-45)44(58)59)12-20(3)13-28(36)37-34(51)14-21(15-35(37)52)5-6-22-16-32(49)33(50)18-30(22)47/h4-7,9-11,13-18,27-28,36,40-43,45-53,55-57H,8,12H2,1-3H3,(H,58,59)/f/h58H
InChI_3D	1S/C45H46O16/c1-19(2)4-8-25-29(46)11-10-26(38(25)53)39(54)36-27(24-9-7-23(17-31(24)48)60-45-42(57)40(55)41(56)43(61-45)44(58)59)12-20(3)13-28(36)37-34(51)14-21(15-35(37)52)5-6-22-16-32(49)33(50)18-30(22)47/h4-7,9-11,13-18,27-28,36,40-43,45-53,55-57H,8,12H2,1-3H3,(H,58,59)/b6-5+/t27-,28-,36+,40+,41-,42+,43-,45+/m1/s1
AuxInfo	1/1/N:43,44,42,29,27,28,4,45,2,1,3,33,25,5,6,7,8,9,31,26,11,12,16,13,15,10,35,34,17,21,22,20,23,18,19,36,14,24,30,39,38,40,37,32,41,49,53,54,52,55,50,51,56,46,59,58,60,47,57,61,48/E:(1,2)(14,15)(34,35)(51,52)(58,59)/F:43,44,42,29,27,28,4,45,2,1,3,33,25,5,6,7,8,9,31,26,11,12,16,13,15,10,35,34,17,21,22,20,23,18,19,36,14,24,30,39,38,40,37,32,41,49,53,54,52,55,50,51,56,46,59,58,60,57,47,61,48/E:(1,2)(14,15)(34,35)(51,52)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1;d5s6;d7;s2;;;s4d8;s3d15;s5d14;d6s14;s7;d9s12;s8d13;s9d20;d10s15;;d25;s11;s12w27;;s10;d29;;s26;s14s25;s13s33;s30s34s35;s32;s37;s38;s39;s40;s26;s31;s31;s15s29;d30;d32;s37s41;s17;s18;s19;s20;s21;s22;s23;s24;s32;s38;s39;s40;s16s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:9.2653,.6687,0;3.8258,2.0086,0;9.261,-.3313,0;2.8396,1.8432,0;10.7892,4.6794,0;9.9326,6.1883,0;14.262,5.6463,0;2.5476,3.5535,0;14.2826,7.6514,0;8.3955,1.1725,0;10.7994,5.6793,0;13.4018,6.1565,0;4.1747,2.9514,0;9.0541,4.6922,0;7.5259,-.3288,0;2.1987,2.6108,0;8.3957,-.8326,0;9.9209,4.1832,0;9.0556,5.6973,0;15.1369,6.1413,0;13.4077,7.1565,0;3.5374,3.7286,0;15.1517,7.1463,0;7.5214,.6764,0;7.1969,4.7706,0;6.2127,4.9477,0;11.6698,6.1717,0;12.5314,5.6641,0;5.7953,-1.3314,0;8.3999,2.1725,0;5.7968,-2.3314,0;-1.2132,2.441,0;5.5628,4.1876,0;7.5347,3.8239,0;5.9006,3.2409,0;6.8883,3.0542,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8767,5.8895,0;6.6636,-2.8301,0;4.9315,-2.8327,0;6.6606,-.8301,0;9.2682,2.6687,0;-.5734,3.2096,0;0,2.0104,0;8.3957,-1.8326,0;9.915,3.1832,0;8.1932,6.2037,0;15.997,5.6311,0;12.5454,7.6628,0;3.8844,4.6664,0;16.022,7.6386,0;6.6561,1.1776,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;9.6991,.9174,0;4.1446,1.6234,0;9.6936,-.582,0;2.6661,1.3742,0;11.2203,4.4262,0;9.9378,6.6883,0;14.2568,5.1464,0;2.2271,3.9373,0;14.2856,8.1514,0;7.5202,5.1521,0;11.6742,6.6717,0;12.527,5.1641,0;5.3619,-1.082,0;5.128,3.9408,0;5.2446,4.5733,0;7.8552,3.4401,0;5.8955,2.7409,0;6.7133,2.5858,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4058,5.7215,0;6.3476,6.0576,0;5.7087,6.3605,0;6.9129,-2.3967,0;6.4142,-3.2634,0;7.097,-3.0794,0;5.1822,-3.2653,0;4.6809,-2.4,0;4.4989,-3.0833,0;6.9112,-1.2627,0;6.4099,-.3974,0;7.9627,-2.0826,0;10.3465,2.9307,0;8.1969,6.7037,0;15.9911,5.1311,0;12.5491,8.1628,0;3.5651,5.0512,0;16.4528,7.3848,0;6.2227,.9283,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190883_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190883_s0.sdf