CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186282_s0 (100827)

Formula C₄₆H₄₀O₁₄

MW 816.81

InChIKey XXWKSTIQXSQOPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 60

Number_Rings 9

Number_Bonds 108

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.46

logP 5.9245

PSA 239.22

MR 215.468

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.41974

PM7_Total_Energy_ev -10322.60679

PM7_Electronic_Energy_ev -131571.38778

PM7_Dipole_Debye 4.50231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 644.3

PM7_COSMO_Volue_cubic_ang 919.89

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.494107329842932

OPENEYE_Name (2~{R},3~{S})-6-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-yl]-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(3-hydroxyphenyl)chroman-4-yl]-2-(3-hydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6ccc(c(c6)OC)O)O)O)C7c8ccc(cc8OC(C7O)c9cccc(c9)O)O)O2)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O)O)c1cccc(c1)O

InChI 1/C46H40O14/c1-57-34-16-22(8-13-30(34)51)45-41(55)35(27-11-9-25(49)17-32(27)59-45)37-39(53)29-19-31(52)43(20-4-2-6-23(47)14-20)60-46(29)38(40(37)54)36-28-12-10-26(50)18-33(28)58-44(42(36)56)21-5-3-7-24(48)15-21/h2-18,31,35-36,41-45,47-56H,19H2,1H3

InChI_3D 1S/C46H40O14/c1-57-34-16-22(8-13-30(34)51)45-41(55)35(27-11-9-25(49)17-32(27)59-45)37-39(53)29-19-31(52)43(20-4-2-6-23(47)14-20)60-46(29)38(40(37)54)36-28-12-10-26(50)18-33(28)58-44(42(36)56)21-5-3-7-24(48)15-21/h2-18,31,35-36,41-45,47-56H,19H2,1H3/t31-,35+,36+,41-,42-,43+,44+,45+/m0/s1

AuxInfo 1/0/N:46,1,2,3,4,8,9,5,12,11,7,6,10,13,14,15,17,16,37,18,19,20,29,30,32,31,22,21,23,33,43,27,26,34,39,38,25,24,35,36,45,44,40,41,42,28,50,51,53,52,54,57,55,56,59,58,60,47,48,49/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;d5;d6;d7;;;;;;s3d13;s4d14;s5d15;s6;s7;;;;s16d21;s17d22;d23s24;d8s13;d9s14;s11d16;s12d17;s10;s15d33;s23d25;d24s25;s23;s21s24;s22s25;s18;s19;s20;s37s40;s38s41;s39s42;;s26s41;s27s42;s28s40;s29;s30;s31;s32;s33;s35;s36;s43;s44;s45;s34s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s46;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:-.334,-1.5317,0;3.5228,3.6512,0;.5298,-2.0356,0;3.1823,2.7109,0;8.2455,-5.3764,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;4.5129,3.8245,0;8.8821,-6.1477,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8121,2.1155,0;9.5806,-4.2681,0;.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;0,1.0057,0;9.6939,-.6606,0;9.8729,-5.9783,0;10.2272,-5.0377,0;5.0119,-3.392,0;4.7152,-1.6815,0;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;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;11.8517,-5.6386,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-2.0797,-3.5366,0;6.1476,3.23,0;-.8675,1.5031,0;10.5589,-.1589,0;10.5094,-6.7496,0;5.6529,-4.1595,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;11.2129,-4.8692,0;-.3325,-1.0317,0;3.2013,4.0341,0;.9632,-1.7863,0;2.6898,2.6247,0;7.7527,-5.4607,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;4.6831,4.2947,0;8.708,-6.6164,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1319,1.7311,0;9.7527,-3.7987,0;.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;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;11.467,-5.958,0;12.2364,-5.3192,0;12.1711,-6.0233,0;-2.0805,-4.0366,0;6.3192,3.6996,0;-1.2998,1.2518,0;10.558,.3411,0;10.3346,-7.218,0;5.4808,-4.629,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;

Duplicates ChEBI186282_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.sdf

Formula	C₄₆H₄₀O₁₄
MW	816.81
InChIKey	XXWKSTIQXSQOPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	60
Number_Rings	9
Number_Bonds	108
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.46
logP	5.9245
PSA	239.22
MR	215.468
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.41974
PM7_Total_Energy_ev	-10322.60679
PM7_Electronic_Energy_ev	-131571.38778
PM7_Dipole_Debye	4.50231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	644.3
PM7_COSMO_Volue_cubic_ang	919.89
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.494107329842932
OPENEYE_Name	(2~{R},3~{S})-6-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-yl]-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(3-hydroxyphenyl)chroman-4-yl]-2-(3-hydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6ccc(c(c6)OC)O)O)O)C7c8ccc(cc8OC(C7O)c9cccc(c9)O)O)O2)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1c2ccc(cc2O[C@@H]([C@H]1O)c1cccc(c1)O)O)c1cccc(c1)O
InChI	1/C46H40O14/c1-57-34-16-22(8-13-30(34)51)45-41(55)35(27-11-9-25(49)17-32(27)59-45)37-39(53)29-19-31(52)43(20-4-2-6-23(47)14-20)60-46(29)38(40(37)54)36-28-12-10-26(50)18-33(28)58-44(42(36)56)21-5-3-7-24(48)15-21/h2-18,31,35-36,41-45,47-56H,19H2,1H3
InChI_3D	1S/C46H40O14/c1-57-34-16-22(8-13-30(34)51)45-41(55)35(27-11-9-25(49)17-32(27)59-45)37-39(53)29-19-31(52)43(20-4-2-6-23(47)14-20)60-46(29)38(40(37)54)36-28-12-10-26(50)18-33(28)58-44(42(36)56)21-5-3-7-24(48)15-21/h2-18,31,35-36,41-45,47-56H,19H2,1H3/t31-,35+,36+,41-,42-,43+,44+,45+/m0/s1
AuxInfo	1/0/N:46,1,2,3,4,8,9,5,12,11,7,6,10,13,14,15,17,16,37,18,19,20,29,30,32,31,22,21,23,33,43,27,26,34,39,38,25,24,35,36,45,44,40,41,42,28,50,51,53,52,54,57,55,56,59,58,60,47,48,49/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;d5;d6;d7;;;;;;s3d13;s4d14;s5d15;s6;s7;;;;s16d21;s17d22;d23s24;d8s13;d9s14;s11d16;s12d17;s10;s15d33;s23d25;d24s25;s23;s21s24;s22s25;s18;s19;s20;s37s40;s38s41;s39s42;;s26s41;s27s42;s28s40;s29;s30;s31;s32;s33;s35;s36;s43;s44;s45;s34s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s46;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:-.334,-1.5317,0;3.5228,3.6512,0;.5298,-2.0356,0;3.1823,2.7109,0;8.2455,-5.3764,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;4.5129,3.8245,0;8.8821,-6.1477,0;;8.8234,-.1568,0;-.3402,-3.5369,0;4.8121,2.1155,0;9.5806,-4.2681,0;.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;0,1.0057,0;9.6939,-.6606,0;9.8729,-5.9783,0;10.2272,-5.0377,0;5.0119,-3.392,0;4.7152,-1.6815,0;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;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;11.8517,-5.6386,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-2.0797,-3.5366,0;6.1476,3.23,0;-.8675,1.5031,0;10.5589,-.1589,0;10.5094,-6.7496,0;5.6529,-4.1595,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;11.2129,-4.8692,0;-.3325,-1.0317,0;3.2013,4.0341,0;.9632,-1.7863,0;2.6898,2.6247,0;7.7527,-5.4607,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;4.6831,4.2947,0;8.708,-6.6164,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;5.1319,1.7311,0;9.7527,-3.7987,0;.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;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;11.467,-5.958,0;12.2364,-5.3192,0;12.1711,-6.0233,0;-2.0805,-4.0366,0;6.3192,3.6996,0;-1.2998,1.2518,0;10.558,.3411,0;10.3346,-7.218,0;5.4808,-4.629,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;
Duplicates	ChEBI186282_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186282_s0.sdf