CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10550 (4749)

Formula C₄₅H₃₈O₁₆

MW 834.79

InChIKey VYURQCQMACPHRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 61

Number_Rings 9

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 16

HB_Donor 13

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.61

logP 5.0327

PSA 290.68

MR 215.045

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.87952

PM7_Total_Energy_ev -10763.42392

PM7_Electronic_Energy_ev -132418.25901

PM7_Dipole_Debye 5.61329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 690.32

PM7_COSMO_Volue_cubic_ang 919.41

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.58801159980667

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

SMILES c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6ccc(c(c6)O)O)O)O)C7c8ccc(cc8OC(C7O)c9ccc(c(c9)O)O)O)O2)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@@H]1[C@@H](O)[C@@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O

InChI 1/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2

InChI_3D 1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1

AuxInfo 1/0/N:1,3,2,10,9,5,4,6,8,7,11,13,12,15,14,37,16,18,17,28,27,20,19,21,29,31,30,32,34,33,43,25,24,39,38,23,22,35,36,45,44,40,42,41,26,50,49,51,53,52,54,56,55,59,57,58,61,60,47,46,48/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;d5;;;;;;s1d11;s2d12;s3d13;s4;s5;;;;s14d19;s15d20;d21s22;s9d14;s10d15;s6;s7;s8;s11d29;s12d30;s13d31;s21d23;d22s23;s21;s19s22;s20s23;s16;s17;s18;s37s40;s38s41;s39s42;s24s41;s25s42;s26s40;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:.5298,-2.0356,0;3.1823,2.7109,0;9.5755,-4.269,0;.868,-.4978,0;7.9578,-.6586,0;-.334,-1.5317,0;3.5228,3.6512,0;10.2187,-5.0347,0;;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;0,1.0057,0;9.6939,-.6606,0;-1.2053,-2.0329,0;4.5129,3.8245,0;9.8728,-5.9785,0;-1.2129,-3.038,0;5.1626,3.0576,0;8.8835,-6.1566,0;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;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-.8675,1.5031,0;10.5589,-.1589,0;-2.0691,-1.529,0;4.8533,4.7648,0;10.516,-6.7441,0;-2.0797,-3.5366,0;6.1476,3.23,0;8.5393,-7.0954,0;5.6529,-4.1595,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;.9632,-1.7863,0;2.6898,2.6247,0;9.7476,-3.7995,0;.8677,-.9978,0;7.5252,-.4079,0;-.3325,-1.0317,0;3.2013,4.0341,0;10.7112,-4.9483,0;-.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;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;-1.2998,1.2518,0;10.558,.3411,0;-2.0668,-1.029,0;4.5313,5.1473,0;11.0084,-6.657,0;-2.0805,-4.0366,0;6.3192,3.6996,0;8.8598,-7.4792,0;5.4808,-4.629,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;

Duplicates ChEBI10550

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.sdf

Formula	C₄₅H₃₈O₁₆
MW	834.79
InChIKey	VYURQCQMACPHRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	61
Number_Rings	9
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	16
HB_Donor	13
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.61
logP	5.0327
PSA	290.68
MR	215.045
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.87952
PM7_Total_Energy_ev	-10763.42392
PM7_Electronic_Energy_ev	-132418.25901
PM7_Dipole_Debye	5.61329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	690.32
PM7_COSMO_Volue_cubic_ang	919.41
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.58801159980667
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-6-[(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-yl]-8-[(2~{S},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-yl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)C4c5ccc(cc5OC(C4O)c6ccc(c(c6)O)O)O)O)C7c8ccc(cc8OC(C7O)c9ccc(c(c9)O)O)O)O2)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@@H]1[C@@H](O)[C@@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O
InChI	1/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2
InChI_3D	1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1
AuxInfo	1/0/N:1,3,2,10,9,5,4,6,8,7,11,13,12,15,14,37,16,18,17,28,27,20,19,21,29,31,30,32,34,33,43,25,24,39,38,23,22,35,36,45,44,40,42,41,26,50,49,51,53,52,54,56,55,59,57,58,61,60,47,46,48/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;d5;;;;;;s1d11;s2d12;s3d13;s4;s5;;;;s14d19;s15d20;d21s22;s9d14;s10d15;s6;s7;s8;s11d29;s12d30;s13d31;s21d23;d22s23;s21;s19s22;s20s23;s16;s17;s18;s37s40;s38s41;s39s42;s24s41;s25s42;s26s40;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:.5298,-2.0356,0;3.1823,2.7109,0;9.5755,-4.269,0;.868,-.4978,0;7.9578,-.6586,0;-.334,-1.5317,0;3.5228,3.6512,0;10.2187,-5.0347,0;;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;0,1.0057,0;9.6939,-.6606,0;-1.2053,-2.0329,0;4.5129,3.8245,0;9.8728,-5.9785,0;-1.2129,-3.038,0;5.1626,3.0576,0;8.8835,-6.1566,0;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;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-.8675,1.5031,0;10.5589,-.1589,0;-2.0691,-1.529,0;4.8533,4.7648,0;10.516,-6.7441,0;-2.0797,-3.5366,0;6.1476,3.23,0;8.5393,-7.0954,0;5.6529,-4.1595,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;6.475,-4.8059,0;.9632,-1.7863,0;2.6898,2.6247,0;9.7476,-3.7995,0;.8677,-.9978,0;7.5252,-.4079,0;-.3325,-1.0317,0;3.2013,4.0341,0;10.7112,-4.9483,0;-.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;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;-1.2998,1.2518,0;10.558,.3411,0;-2.0668,-1.029,0;4.5313,5.1473,0;11.0084,-6.657,0;-2.0805,-4.0366,0;6.3192,3.6996,0;8.8598,-7.4792,0;5.4808,-4.629,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;6.7951,-5.19,0;
Duplicates	ChEBI10550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10550.sdf