CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185222_s0 (99876)

Formula C₅₁H₄₆O₁₉

MW 962.91

InChIKey WJKFYEQLWLRQLJ-AMKSDXJBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 70

Number_Rings 10

Number_Bonds 125

Rotat_Bonds 21

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 19

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.16

logP 3.4813

PSA 326.21

MR 241.709

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -663.15109

PM7_Total_Energy_ev -12494.32075

PM7_Electronic_Energy_ev -174323.3614

PM7_Dipole_Debye 5.05702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 707.25

PM7_COSMO_Volue_cubic_ang 1097.7

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.6161908520126747

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{R},3~{S},4~{R})-4-[(2~{R},3~{S})-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(3-hydroxyphenyl)chroman-4-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-6-yl]-3,7-dihydroxy-chroman-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6cccc(c6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C8c9ccc(cc9OC(C8O)c1cccc(c1)O)O)O2)O

Canonical_SMILES Oc1cccc(c1)[C@H]1Oc2c(C[C@@H]1O)c(O)c(c(c2[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O)O)O)[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C51H46O19/c52-23-7-1-4-20(14-23)45-31(56)19-30-38(57)36(39(58)37(48(30)69-45)35-29-13-11-26(55)18-33(29)67-46(41(35)60)21-5-2-8-24(53)15-21)34-28-12-10-25(54)17-32(28)68-47(40(34)59)22-6-3-9-27(16-22)66-51-44(63)42(61)43(62)49(70-51)50(64)65/h1-18,31,34-35,40-47,49,51-63H,19H2,(H,64,65)/f/h64H

InChI_3D 1S/C51H46O19/c52-23-7-1-4-20(14-23)45-31(56)19-30-38(57)36(39(58)37(48(30)69-45)35-29-13-11-26(55)18-33(29)67-46(41(35)60)21-5-2-8-24(53)15-21)34-28-12-10-25(54)17-32(28)68-47(40(34)59)22-6-3-9-27(16-22)66-51-44(63)42(61)43(62)49(70-51)50(64)65/h1-18,31,34-35,40-47,49,51-63H,19H2,(H,64,65)/t31-,34+,35+,40-,41-,42-,43+,44-,45+,46+,47+,49+,51-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,13,12,8,7,14,15,16,18,17,38,19,20,21,30,31,34,33,32,23,22,24,45,28,27,40,39,26,25,35,36,47,46,49,48,50,41,42,43,29,44,37,51,57,58,60,59,64,61,62,66,65,68,67,69,52,63,70,53,54,55,56/E:(64,65)/F:1,2,3,4,5,6,9,10,11,13,12,8,7,14,15,16,18,17,38,19,20,21,30,31,34,33,32,23,22,24,45,28,27,40,39,26,25,35,36,47,46,49,48,50,41,42,43,29,44,37,51,57,58,60,59,64,61,62,66,65,68,67,69,63,52,70,53,54,55,56/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s2;s3;d7;d8;;;;;;s4d14;s5d15;s6d16;s7;s8;;;;s17d22;s18d23;d24s25;d9s14;d10s15;d11s16;s12d17;s13d18;s24d26;d25s26;;s24;s22s25;s23s26;s19;s20;s21;s37;s38s41;s39s42;s40s43;s44;s48;s49;s50;d37;s27s42;s28s43;s29s41;s44s51;s30;s31;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-.334,-1.5317,0;3.5228,3.6512,0;10.2187,-5.0347,0;.5298,-2.0356,0;3.1823,2.7109,0;9.5755,-4.269,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;4.5129,3.8245,0;9.8728,-5.9785,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8121,2.1155,0;8.2438,-5.3813,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;3.8219,1.9422,0;8.5898,-4.4375,0;1.736,-.0012,0;7.9528,-1.6586,0;4.0272,-3.5667,0;3.7232,-1.8474,0;5.3595,-2.4537,0;1.7374,1.0057,0;8.8235,-2.1643,0;3.3811,-2.7945,0;-1.2129,-3.038,0;5.1626,3.0576,0;8.8835,-6.1566,0;0,1.0057,0;9.6939,-.6606,0;5.0119,-3.392,0;4.7152,-1.6815,0;7.3295,-9.1987,0;3.6834,-4.5073,0;2.6026,-.5032,0;7.0842,-2.1572,0;2.0465,-3.9109,0;3.4774,1.0034,0;7.9499,-3.669,0;8.3152,-9.3669,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;9.1866,-9.8681,0;10.0504,-9.3642,0;10.0516,-8.3642,0;9.1803,-7.863,0;6.9822,-8.261,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;8.3077,-8.3618,0;-2.0797,-3.5366,0;6.1476,3.23,0;-.8675,1.5031,0;10.5589,-.1589,0;5.6529,-4.1595,0;5.0627,-.7438,0;6.6909,-9.9683,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;10.3162,-11.2047,0;11.7736,-9.0592,0;10.3931,-7.4243,0;8.5393,-7.0954,0;-.3325,-1.0317,0;3.2013,4.0341,0;10.7112,-4.9483,0;.9632,-1.7863,0;2.6898,2.6247,0;9.7476,-3.7995,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;4.6831,4.2947,0;10.1944,-6.3613,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1319,1.7311,0;7.7509,-5.4655,0;.8678,2.0138,0;10.1316,-1.9167,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;6.9148,-1.6868,0;1.7248,-4.2936,0;3.9696,.9156,0;7.6273,-4.0511,0;8.1459,-9.8374,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;8.8662,-10.252,0;10.2226,-9.8336,0;10.544,-8.4512,0;9.5018,-7.4801,0;-2.0805,-4.0366,0;6.3192,3.6996,0;-1.2998,1.2518,0;10.558,.3411,0;5.4808,-4.629,0;5.5556,-.6598,0;6.1981,-9.8842,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;10.1468,-11.6752,0;12.0952,-9.442,0;10.8854,-7.3371,0;

Duplicates ChEBI185222_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.sdf

Formula	C₅₁H₄₆O₁₉
MW	962.91
InChIKey	WJKFYEQLWLRQLJ-AMKSDXJBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	70
Number_Rings	10
Number_Bonds	125
Rotat_Bonds	21
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	19
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.16
logP	3.4813
PSA	326.21
MR	241.709
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-663.15109
PM7_Total_Energy_ev	-12494.32075
PM7_Electronic_Energy_ev	-174323.3614
PM7_Dipole_Debye	5.05702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	707.25
PM7_COSMO_Volue_cubic_ang	1097.7
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.6161908520126747
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{R},3~{S},4~{R})-4-[(2~{R},3~{S})-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(3-hydroxyphenyl)chroman-4-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-6-yl]-3,7-dihydroxy-chroman-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6cccc(c6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C8c9ccc(cc9OC(C8O)c1cccc(c1)O)O)O2)O
Canonical_SMILES	Oc1cccc(c1)[C@H]1Oc2c(C[C@@H]1O)c(O)c(c(c2[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O)O)O)[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C51H46O19/c52-23-7-1-4-20(14-23)45-31(56)19-30-38(57)36(39(58)37(48(30)69-45)35-29-13-11-26(55)18-33(29)67-46(41(35)60)21-5-2-8-24(53)15-21)34-28-12-10-25(54)17-32(28)68-47(40(34)59)22-6-3-9-27(16-22)66-51-44(63)42(61)43(62)49(70-51)50(64)65/h1-18,31,34-35,40-47,49,51-63H,19H2,(H,64,65)/f/h64H
InChI_3D	1S/C51H46O19/c52-23-7-1-4-20(14-23)45-31(56)19-30-38(57)36(39(58)37(48(30)69-45)35-29-13-11-26(55)18-33(29)67-46(41(35)60)21-5-2-8-24(53)15-21)34-28-12-10-25(54)17-32(28)68-47(40(34)59)22-6-3-9-27(16-22)66-51-44(63)42(61)43(62)49(70-51)50(64)65/h1-18,31,34-35,40-47,49,51-63H,19H2,(H,64,65)/t31-,34+,35+,40-,41-,42-,43+,44-,45+,46+,47+,49+,51-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,13,12,8,7,14,15,16,18,17,38,19,20,21,30,31,34,33,32,23,22,24,45,28,27,40,39,26,25,35,36,47,46,49,48,50,41,42,43,29,44,37,51,57,58,60,59,64,61,62,66,65,68,67,69,52,63,70,53,54,55,56/E:(64,65)/F:1,2,3,4,5,6,9,10,11,13,12,8,7,14,15,16,18,17,38,19,20,21,30,31,34,33,32,23,22,24,45,28,27,40,39,26,25,35,36,47,46,49,48,50,41,42,43,29,44,37,51,57,58,60,59,64,61,62,66,65,68,67,69,63,52,70,53,54,55,56/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s2;s3;d7;d8;;;;;;s4d14;s5d15;s6d16;s7;s8;;;;s17d22;s18d23;d24s25;d9s14;d10s15;d11s16;s12d17;s13d18;s24d26;d25s26;;s24;s22s25;s23s26;s19;s20;s21;s37;s38s41;s39s42;s40s43;s44;s48;s49;s50;d37;s27s42;s28s43;s29s41;s44s51;s30;s31;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-.334,-1.5317,0;3.5228,3.6512,0;10.2187,-5.0347,0;.5298,-2.0356,0;3.1823,2.7109,0;9.5755,-4.269,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;4.5129,3.8245,0;9.8728,-5.9785,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8121,2.1155,0;8.2438,-5.3813,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;3.8219,1.9422,0;8.5898,-4.4375,0;1.736,-.0012,0;7.9528,-1.6586,0;4.0272,-3.5667,0;3.7232,-1.8474,0;5.3595,-2.4537,0;1.7374,1.0057,0;8.8235,-2.1643,0;3.3811,-2.7945,0;-1.2129,-3.038,0;5.1626,3.0576,0;8.8835,-6.1566,0;0,1.0057,0;9.6939,-.6606,0;5.0119,-3.392,0;4.7152,-1.6815,0;7.3295,-9.1987,0;3.6834,-4.5073,0;2.6026,-.5032,0;7.0842,-2.1572,0;2.0465,-3.9109,0;3.4774,1.0034,0;7.9499,-3.669,0;8.3152,-9.3669,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;9.1866,-9.8681,0;10.0504,-9.3642,0;10.0516,-8.3642,0;9.1803,-7.863,0;6.9822,-8.261,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;8.3077,-8.3618,0;-2.0797,-3.5366,0;6.1476,3.23,0;-.8675,1.5031,0;10.5589,-.1589,0;5.6529,-4.1595,0;5.0627,-.7438,0;6.6909,-9.9683,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;10.3162,-11.2047,0;11.7736,-9.0592,0;10.3931,-7.4243,0;8.5393,-7.0954,0;-.3325,-1.0317,0;3.2013,4.0341,0;10.7112,-4.9483,0;.9632,-1.7863,0;2.6898,2.6247,0;9.7476,-3.7995,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;4.6831,4.2947,0;10.1944,-6.3613,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1319,1.7311,0;7.7509,-5.4655,0;.8678,2.0138,0;10.1316,-1.9167,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;6.9148,-1.6868,0;1.7248,-4.2936,0;3.9696,.9156,0;7.6273,-4.0511,0;8.1459,-9.8374,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;8.8662,-10.252,0;10.2226,-9.8336,0;10.544,-8.4512,0;9.5018,-7.4801,0;-2.0805,-4.0366,0;6.3192,3.6996,0;-1.2998,1.2518,0;10.558,.3411,0;5.4808,-4.629,0;5.5556,-.6598,0;6.1981,-9.8842,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;10.1468,-11.6752,0;12.0952,-9.442,0;10.8854,-7.3371,0;
Duplicates	ChEBI185222_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185222_s0.sdf