CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184438_s0 (99155)

Formula C₄₆H₄₀O₁₅

MW 832.81

InChIKey KKQKPSVKPFVKOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 61

Number_Rings 9

Number_Bonds 109

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.8

logP 5.6301

PSA 259.45

MR 217.491

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.46599

PM7_Total_Energy_ev -10617.74769

PM7_Electronic_Energy_ev -136951.89056

PM7_Dipole_Debye 5.06773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 645.25

PM7_COSMO_Volue_cubic_ang 932.21

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.533722457100224

OPENEYE_Name (2~{R},3~{S})-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-yl]-6-[(2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-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)O)O)O)O)C7c8ccc(cc8OC(C7O)c9ccc(c(c9)OC)O)O)O2)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c2O[C@H](c3cccc(c3)O)[C@H](Cc2c(c(c1O)[C@@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)O)O

InChI 1/C46H40O15/c1-58-34-15-21(6-12-29(34)51)45-42(57)36(26-10-8-24(49)17-33(26)60-45)38-40(55)37(39(54)27-18-31(53)43(61-46(27)38)19-3-2-4-22(47)13-19)35-25-9-7-23(48)16-32(25)59-44(41(35)56)20-5-11-28(50)30(52)14-20/h2-17,31,35-36,41-45,47-57H,18H2,1H3

InChI_3D 1S/C46H40O15/c1-58-34-15-21(6-12-29(34)51)45-42(57)36(26-10-8-24(49)17-33(26)60-45)38-40(55)37(39(54)27-18-31(53)43(61-46(27)38)19-3-2-4-22(47)13-19)35-25-9-7-23(48)16-32(25)59-44(41(35)56)20-5-11-28(50)30(52)14-20/h2-17,31,35-36,41-45,47-57H,18H2,1H3/t31-,35+,36+,41-,42-,43+,44+,45+/m0/s1

AuxInfo 1/0/N:46,1,2,7,3,4,11,10,6,5,8,9,12,13,14,16,15,37,17,18,19,28,30,29,21,20,22,31,32,33,43,26,25,34,39,38,24,23,35,36,45,44,40,41,42,27,50,52,51,53,54,55,58,56,57,60,59,61,48,47,49/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;d4;d5;d6;;;;;;s2d12;s3d13;s4d14;s5;s6;;;;s15d20;s16d21;d22s23;d7s12;s10d15;s11d16;s8;s9;s13d31;s14d32;s22d24;d23s24;s22;s20s23;s21s24;s17;s18;s19;s37s40;s38s42;s39s41;;s25s42;s26s41;s27s40;s28;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;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s46;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-.334,-1.5317,0;.5298,-2.0356,0;9.5755,-4.269,0;3.1823,2.7109,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;10.2187,-5.0347,0;3.5228,3.6512,0;;8.8234,-.1568,0;-.3402,-3.5369,0;8.2438,-5.3813,0;4.8121,2.1155,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;8.5898,-4.4375,0;3.8219,1.9422,0;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;0,1.0057,0;9.6939,-.6606,0;9.8728,-5.9785,0;4.5129,3.8245,0;8.8835,-6.1566,0;5.1626,3.0576,0;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;7.9499,-3.669,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;6.7895,2.4632,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-2.0797,-3.5366,0;-.8675,1.5031,0;10.5589,-.1589,0;10.516,-6.7441,0;4.8533,4.7648,0;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;6.1476,3.23,0;-.3325,-1.0317,0;.9632,-1.7863,0;9.7476,-3.7995,0;2.6898,2.6247,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;10.7112,-4.9483,0;3.2013,4.0341,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;7.7509,-5.4655,0;5.1319,1.7311,0;.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;7.6273,-4.0511,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;-2.0805,-4.0366,0;-1.2998,1.2518,0;10.558,.3411,0;11.0084,-6.657,0;4.5313,5.1473,0;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 ChEBI184438_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.sdf

Formula	C₄₆H₄₀O₁₅
MW	832.81
InChIKey	KKQKPSVKPFVKOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	61
Number_Rings	9
Number_Bonds	109
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.8
logP	5.6301
PSA	259.45
MR	217.491
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.46599
PM7_Total_Energy_ev	-10617.74769
PM7_Electronic_Energy_ev	-136951.89056
PM7_Dipole_Debye	5.06773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	645.25
PM7_COSMO_Volue_cubic_ang	932.21
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.533722457100224
OPENEYE_Name	(2~{R},3~{S})-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-yl]-6-[(2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-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)O)O)O)O)C7c8ccc(cc8OC(C7O)c9ccc(c(c9)OC)O)O)O2)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c2O[C@H](c3cccc(c3)O)[C@H](Cc2c(c(c1O)[C@@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)O)O
InChI	1/C46H40O15/c1-58-34-15-21(6-12-29(34)51)45-42(57)36(26-10-8-24(49)17-33(26)60-45)38-40(55)37(39(54)27-18-31(53)43(61-46(27)38)19-3-2-4-22(47)13-19)35-25-9-7-23(48)16-32(25)59-44(41(35)56)20-5-11-28(50)30(52)14-20/h2-17,31,35-36,41-45,47-57H,18H2,1H3
InChI_3D	1S/C46H40O15/c1-58-34-15-21(6-12-29(34)51)45-42(57)36(26-10-8-24(49)17-33(26)60-45)38-40(55)37(39(54)27-18-31(53)43(61-46(27)38)19-3-2-4-22(47)13-19)35-25-9-7-23(48)16-32(25)59-44(41(35)56)20-5-11-28(50)30(52)14-20/h2-17,31,35-36,41-45,47-57H,18H2,1H3/t31-,35+,36+,41-,42-,43+,44+,45+/m0/s1
AuxInfo	1/0/N:46,1,2,7,3,4,11,10,6,5,8,9,12,13,14,16,15,37,17,18,19,28,30,29,21,20,22,31,32,33,43,26,25,34,39,38,24,23,35,36,45,44,40,41,42,27,50,52,51,53,54,55,58,56,57,60,59,61,48,47,49/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;d4;d5;d6;;;;;;s2d12;s3d13;s4d14;s5;s6;;;;s15d20;s16d21;d22s23;d7s12;s10d15;s11d16;s8;s9;s13d31;s14d32;s22d24;d23s24;s22;s20s23;s21s24;s17;s18;s19;s37s40;s38s42;s39s41;;s25s42;s26s41;s27s40;s28;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;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s46;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-.334,-1.5317,0;.5298,-2.0356,0;9.5755,-4.269,0;3.1823,2.7109,0;.868,-.4978,0;7.9578,-.6586,0;-1.2053,-2.0329,0;10.2187,-5.0347,0;3.5228,3.6512,0;;8.8234,-.1568,0;-.3402,-3.5369,0;8.2438,-5.3813,0;4.8121,2.1155,0;.868,1.5138,0;9.6988,-1.6663,0;.5311,-3.0357,0;8.5898,-4.4375,0;3.8219,1.9422,0;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;0,1.0057,0;9.6939,-.6606,0;9.8728,-5.9785,0;4.5129,3.8245,0;8.8835,-6.1566,0;5.1626,3.0576,0;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;7.9499,-3.669,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;7.079,-3.1635,0;6.7895,2.4632,0;2.6052,1.5109,0;8.826,-3.1684,0;2.3911,-2.9625,0;-2.0797,-3.5366,0;-.8675,1.5031,0;10.5589,-.1589,0;10.516,-6.7441,0;4.8533,4.7648,0;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;6.1476,3.23,0;-.3325,-1.0317,0;.9632,-1.7863,0;9.7476,-3.7995,0;2.6898,2.6247,0;.8677,-.9978,0;7.5252,-.4079,0;-1.6372,-1.7809,0;10.7112,-4.9483,0;3.2013,4.0341,0;-.4327,-.2506,0;8.8233,.3432,0;-.3396,-4.0369,0;7.7509,-5.4655,0;5.1319,1.7311,0;.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;7.6273,-4.0511,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;6.587,-3.0746,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;-2.0805,-4.0366,0;-1.2998,1.2518,0;10.558,.3411,0;11.0084,-6.657,0;4.5313,5.1473,0;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	ChEBI184438_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184438_s0.sdf