CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191682_s0 (105454)

Formula C₄₂H₄₆O₂₂

MW 902.81

InChIKey QYVCMCHTBHFWCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 22

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.7

logP -2.6411

PSA 365.65

MR 212.486

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -823.40929

PM7_Total_Energy_ev -12274.42326

PM7_Electronic_Energy_ev -143363.83973

PM7_Dipole_Debye 12.5221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 767.81

PM7_COSMO_Volue_cubic_ang 985.27

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.1389801457652675

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2

InChI_3D 1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26+,30+,31+,32+,34+,35+,36+,37+,38+,39+,40-,41+,42-/m1/s1

AuxInfo 1/0/N:3,4,22,1,2,7,8,5,6,23,19,9,40,41,42,12,10,15,16,21,17,20,14,35,36,37,24,11,13,31,30,32,18,28,29,27,33,34,25,26,38,39,60,61,49,43,50,44,56,55,57,51,53,54,52,58,59,63,62,45,46,47,48,64/E:(1,2)(4,5)(6,7)(8,9)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;;s3d4;;d9s11;s7d8;s5d6;s9d13;d11s13;;s10d19;s11s19;s12;w22;s23;s13;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;d21;d24;s14s20;s25s35;s36s38;s37s39;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s40;s41;s16s38;s24s42;s26s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:5.208,.9968,0;4.344,2.5014,0;-12.114,-5.145,0;-10.7921,-6.2688,0;6.0797,1.4974,0;5.2157,3.002,0;-12.7651,-5.9108,0;-11.4432,-7.0346,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-11.1308,-5.3278,0;;1.7374,1.0057,0;-12.433,-6.8595,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-10.4831,-4.5659,0;-9.4994,-4.7459,0;-8.8517,-3.9841,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;9.4467,1.8947,0;-6.9477,-.5624,0;-2.2076,-2.7587,0;9.7974,2.8313,0;-6.9551,-1.5624,0;8.4613,1.7244,0;-6.0809,-.0637,0;-1.2173,-2.5866,0;9.1561,3.6053,0;-6.0868,-2.0689,0;7.82,2.4985,0;-5.2126,-.5702,0;-.2336,-2.7665,0;8.5744,5.2558,0;-7.2203,-3.4022,0;2.5998,-1.5032,0;-9.1877,-3.0422,0;2.6052,1.5109,0;-.8656,-1.645,0;8.1642,3.4429,0;-5.2112,-1.5754,0;-13.0807,-7.6214,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9758,-3.3258,0;9.4375,.1448,0;-7.5404,1.0842,0;-1.6148,-4.4052,0;11.3057,1.9439,0;-8.6765,-1.2474,0;7.5927,1.229,0;-4.9513,1.2729,0;.7501,-2.9465,0;8.2419,6.199,0;6.9552,3.0005,0;-7.8681,-4.1641,0;-4.2279,-.7444,0;5.2061,.4968,0;3.9112,2.7518,0;-12.2813,-4.6738,0;-10.3002,-6.358,0;6.5114,1.2451,0;5.2154,3.502,0;-13.2566,-5.8193,0;-11.2739,-7.505,0;.8678,2.0138,0;3.9084,-.2548,0;-10.6511,-4.095,0;-9.3315,-5.2169,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;9.9385,1.8044,0;-7.4406,-.6465,0;-2.6417,-3.0067,0;10.1215,3.212,0;-7.1287,-2.0313,0;8.6303,1.2538,0;-6.4013,.3201,0;-1.2195,-3.0866,0;9.5911,3.8518,0;-5.7687,-2.4546,0;7.497,2.1168,0;-5.0404,-.1008,0;-.3236,-3.2584,0;-.1436,-2.2747,0;9.0459,5.422,0;8.1028,5.0896,0;-7.6013,-3.0783,0;-6.8394,-3.726,0;-13.5725,-7.5314,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.4679,-3.2373,0;9.8691,-.1075,0;-8.0325,1.1727,0;-1.9375,-4.7871,0;11.7407,2.1903,0;-8.8445,-.7765,0;7.59,.729,0;-5.1206,1.7433,0;.9181,-3.4174,0;8.5672,6.5787,0;

Duplicates ChEBI191682_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.sdf

Formula	C₄₂H₄₆O₂₂
MW	902.81
InChIKey	QYVCMCHTBHFWCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	22
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.7
logP	-2.6411
PSA	365.65
MR	212.486
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-823.40929
PM7_Total_Energy_ev	-12274.42326
PM7_Electronic_Energy_ev	-143363.83973
PM7_Dipole_Debye	12.5221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	767.81
PM7_COSMO_Volue_cubic_ang	985.27
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.1389801457652675
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2
InChI_3D	1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26+,30+,31+,32+,34+,35+,36+,37+,38+,39+,40-,41+,42-/m1/s1
AuxInfo	1/0/N:3,4,22,1,2,7,8,5,6,23,19,9,40,41,42,12,10,15,16,21,17,20,14,35,36,37,24,11,13,31,30,32,18,28,29,27,33,34,25,26,38,39,60,61,49,43,50,44,56,55,57,51,53,54,52,58,59,63,62,45,46,47,48,64/E:(1,2)(4,5)(6,7)(8,9)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;;s3d4;;d9s11;s7d8;s5d6;s9d13;d11s13;;s10d19;s11s19;s12;w22;s23;s13;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;d21;d24;s14s20;s25s35;s36s38;s37s39;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s40;s41;s16s38;s24s42;s26s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:5.208,.9968,0;4.344,2.5014,0;-12.114,-5.145,0;-10.7921,-6.2688,0;6.0797,1.4974,0;5.2157,3.002,0;-12.7651,-5.9108,0;-11.4432,-7.0346,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-11.1308,-5.3278,0;;1.7374,1.0057,0;-12.433,-6.8595,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-10.4831,-4.5659,0;-9.4994,-4.7459,0;-8.8517,-3.9841,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;9.4467,1.8947,0;-6.9477,-.5624,0;-2.2076,-2.7587,0;9.7974,2.8313,0;-6.9551,-1.5624,0;8.4613,1.7244,0;-6.0809,-.0637,0;-1.2173,-2.5866,0;9.1561,3.6053,0;-6.0868,-2.0689,0;7.82,2.4985,0;-5.2126,-.5702,0;-.2336,-2.7665,0;8.5744,5.2558,0;-7.2203,-3.4022,0;2.5998,-1.5032,0;-9.1877,-3.0422,0;2.6052,1.5109,0;-.8656,-1.645,0;8.1642,3.4429,0;-5.2112,-1.5754,0;-13.0807,-7.6214,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9758,-3.3258,0;9.4375,.1448,0;-7.5404,1.0842,0;-1.6148,-4.4052,0;11.3057,1.9439,0;-8.6765,-1.2474,0;7.5927,1.229,0;-4.9513,1.2729,0;.7501,-2.9465,0;8.2419,6.199,0;6.9552,3.0005,0;-7.8681,-4.1641,0;-4.2279,-.7444,0;5.2061,.4968,0;3.9112,2.7518,0;-12.2813,-4.6738,0;-10.3002,-6.358,0;6.5114,1.2451,0;5.2154,3.502,0;-13.2566,-5.8193,0;-11.2739,-7.505,0;.8678,2.0138,0;3.9084,-.2548,0;-10.6511,-4.095,0;-9.3315,-5.2169,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;9.9385,1.8044,0;-7.4406,-.6465,0;-2.6417,-3.0067,0;10.1215,3.212,0;-7.1287,-2.0313,0;8.6303,1.2538,0;-6.4013,.3201,0;-1.2195,-3.0866,0;9.5911,3.8518,0;-5.7687,-2.4546,0;7.497,2.1168,0;-5.0404,-.1008,0;-.3236,-3.2584,0;-.1436,-2.2747,0;9.0459,5.422,0;8.1028,5.0896,0;-7.6013,-3.0783,0;-6.8394,-3.726,0;-13.5725,-7.5314,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.4679,-3.2373,0;9.8691,-.1075,0;-8.0325,1.1727,0;-1.9375,-4.7871,0;11.7407,2.1903,0;-8.8445,-.7765,0;7.59,.729,0;-5.1206,1.7433,0;.9181,-3.4174,0;8.5672,6.5787,0;
Duplicates	ChEBI191682_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191682_s0.sdf