CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191762_s0 (105513)

Formula C₅₀H₄₄O₂₂

MW 996.88

InChIKey QWIMQWJUSBZQGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 72

Number_Rings 11

Number_Bonds 126

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 22

HB_Donor 16

HB_Acceptor 16

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.56

logP 2.7057

PSA 379.06

MR 242.937

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -660.68957

PM7_Total_Energy_ev -13225.16651

PM7_Electronic_Energy_ev -179597.5353

PM7_Dipole_Debye 9.66634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 775.08

PM7_COSMO_Volue_cubic_ang 1054.7

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.742307538019399

OPENEYE_Name (1~{S},5~{R},6~{R},7~{S},13~{S},21~{S})-5,13-bis(3,4-dihydroxyphenyl)-7-[(2~{S},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-21-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c6c(cc5O)OC7(C(C6c8c(cc(cc8O)O)O7)OC9C(C(C(CO9)O)O)O)c1ccc(c(c1)O)O)OC(C4O)c1ccc(c(c1)O)O)O2)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@]1([C@H]([C@@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2

InChI_3D 1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39+,40+,41+,42-,43+,44+,45-,48+,49-,50+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,11,37,13,10,38,14,15,16,32,18,26,27,28,34,29,30,31,35,36,33,43,44,23,22,19,21,20,17,40,39,47,46,48,41,42,25,24,45,49,50,62,56,57,58,64,59,60,61,65,66,63,67,68,70,69,71,55,52,51,72,54,53/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;;s1d7;s2d8;s3d9;;;;;;d10s17;d11s19;d17s20;d18s21;s4;s5;s6;s7d26;s8d27;s9d28;s11d12;s10d20;d13s18;s12d19;s13d21;s18;;s17s19;s20s21;s14;s15;s37s41;s38;s39;s40s42;s44;s47;s48;s16s45;s24s42;s25s41;s22s50;s23s50;s38s49;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s46;s47;s48;s45s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:3.1823,2.7109,0;-1.0177,6.7884,0;-5.2323,5.2081,0;3.5228,3.6512,0;-1.3642,7.7265,0;-6.0964,5.7116,0;4.8121,2.1155,0;.6116,7.3849,0;-6.1016,3.7065,0;-1.4438,1.976,0;.2097,4.9484,0;1.0762,3.4487,0;;3.8219,1.9422,0;-.0331,6.6137,0;-5.2305,4.2081,0;-1.7452,3.6816,0;1.736,-.0012,0;-1.5224,4.9478,0;-.1174,3.0898,0;.868,1.5138,0;-2.0869,2.7418,0;-.6562,4.4481,0;-.7604,3.8556,0;1.7374,1.0057,0;4.5129,3.8245,0;-.7194,8.4977,0;-6.9674,5.21,0;5.1626,3.0576,0;.2717,8.3308,0;-6.9745,4.2049,0;1.0759,4.4487,0;-.4591,2.15,0;.868,-.4978,0;.2104,2.9484,0;0,1.0057,0;2.6026,-.5032,0;-5.0019,6.8727,0;-2.3882,4.4475,0;.8674,3.2638,0;3.4774,1.0034,0;.566,4.9694,0;3.4761,-.0036,0;-4.6547,7.816,0;-3.373,4.2735,0;1.2091,4.2036,0;-3.6688,7.9833,0;-3.0265,7.2168,0;-3.3737,6.2735,0;-3.7147,3.3336,0;-.4187,4.7954,0;2.6052,1.5109,0;-3.0716,2.5678,0;-.6558,3.4481,0;-4.3631,6.0966,0;4.8533,4.7648,0;-1.0659,9.4358,0;-7.8314,5.7135,0;6.1476,3.23,0;.9131,9.098,0;-7.8411,3.7058,0;1.9417,4.949,0;.6663,.8098,0;.8675,-1.4978,0;.211,1.1984,0;-.8675,1.5031,0;5.2002,.2965,0;-4.6451,9.566,0;2.3335,5.5446,0;-2.8014,8.481,0;-2.1618,6.7145,0;-3.3733,5.2735,0;2.6898,2.6247,0;-1.3384,6.4048,0;-4.799,5.4577,0;3.2013,4.0341,0;-1.8569,7.8117,0;-6.0951,6.2116,0;5.1319,1.7311,0;1.104,7.2975,0;-6.1007,3.2065,0;-1.6146,1.5061,0;.2095,5.4484,0;1.5093,3.1988,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-5.4335,7.1251,0;-5.3262,6.4921,0;-2.5594,4.9172,0;1.3598,3.1771,0;3.9696,.9156,0;.9989,5.2196,0;3.6456,-.474,0;-5.1467,7.9051,0;-3.8654,4.3601,0;1.6422,3.9538,0;-3.8376,8.4539,0;-2.7045,7.5993,0;-2.8814,6.1858,0;5.3456,4.8525,0;-1.5587,9.5203,0;-7.8294,6.2135,0;6.3192,3.6996,0;1.4057,9.0121,0;-8.2738,3.9563,0;1.9416,5.449,0;1.1587,.8968,0;1.3004,-1.748,0;-.2219,.9482,0;-.869,2.0031,0;5.5207,-.0873,0;-5.0767,9.8184,0;2.8259,5.4579,0;-2.8001,8.981,0;-2.1631,6.2145,0;

Duplicates ChEBI191762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.sdf

Formula	C₅₀H₄₄O₂₂
MW	996.88
InChIKey	QWIMQWJUSBZQGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	72
Number_Rings	11
Number_Bonds	126
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	22
HB_Donor	16
HB_Acceptor	16
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.56
logP	2.7057
PSA	379.06
MR	242.937
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-660.68957
PM7_Total_Energy_ev	-13225.16651
PM7_Electronic_Energy_ev	-179597.5353
PM7_Dipole_Debye	9.66634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	775.08
PM7_COSMO_Volue_cubic_ang	1054.7
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.742307538019399
OPENEYE_Name	(1~{S},5~{R},6~{R},7~{S},13~{S},21~{S})-5,13-bis(3,4-dihydroxyphenyl)-7-[(2~{S},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-21-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c6c(cc5O)OC7(C(C6c8c(cc(cc8O)O)O7)OC9C(C(C(CO9)O)O)O)c1ccc(c(c1)O)O)OC(C4O)c1ccc(c(c1)O)O)O2)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@]1([C@H]([C@@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2
InChI_3D	1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39+,40+,41+,42-,43+,44+,45-,48+,49-,50+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,11,37,13,10,38,14,15,16,32,18,26,27,28,34,29,30,31,35,36,33,43,44,23,22,19,21,20,17,40,39,47,46,48,41,42,25,24,45,49,50,62,56,57,58,64,59,60,61,65,66,63,67,68,70,69,71,55,52,51,72,54,53/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;;s1d7;s2d8;s3d9;;;;;;d10s17;d11s19;d17s20;d18s21;s4;s5;s6;s7d26;s8d27;s9d28;s11d12;s10d20;d13s18;s12d19;s13d21;s18;;s17s19;s20s21;s14;s15;s37s41;s38;s39;s40s42;s44;s47;s48;s16s45;s24s42;s25s41;s22s50;s23s50;s38s49;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s46;s47;s48;s45s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:3.1823,2.7109,0;-1.0177,6.7884,0;-5.2323,5.2081,0;3.5228,3.6512,0;-1.3642,7.7265,0;-6.0964,5.7116,0;4.8121,2.1155,0;.6116,7.3849,0;-6.1016,3.7065,0;-1.4438,1.976,0;.2097,4.9484,0;1.0762,3.4487,0;;3.8219,1.9422,0;-.0331,6.6137,0;-5.2305,4.2081,0;-1.7452,3.6816,0;1.736,-.0012,0;-1.5224,4.9478,0;-.1174,3.0898,0;.868,1.5138,0;-2.0869,2.7418,0;-.6562,4.4481,0;-.7604,3.8556,0;1.7374,1.0057,0;4.5129,3.8245,0;-.7194,8.4977,0;-6.9674,5.21,0;5.1626,3.0576,0;.2717,8.3308,0;-6.9745,4.2049,0;1.0759,4.4487,0;-.4591,2.15,0;.868,-.4978,0;.2104,2.9484,0;0,1.0057,0;2.6026,-.5032,0;-5.0019,6.8727,0;-2.3882,4.4475,0;.8674,3.2638,0;3.4774,1.0034,0;.566,4.9694,0;3.4761,-.0036,0;-4.6547,7.816,0;-3.373,4.2735,0;1.2091,4.2036,0;-3.6688,7.9833,0;-3.0265,7.2168,0;-3.3737,6.2735,0;-3.7147,3.3336,0;-.4187,4.7954,0;2.6052,1.5109,0;-3.0716,2.5678,0;-.6558,3.4481,0;-4.3631,6.0966,0;4.8533,4.7648,0;-1.0659,9.4358,0;-7.8314,5.7135,0;6.1476,3.23,0;.9131,9.098,0;-7.8411,3.7058,0;1.9417,4.949,0;.6663,.8098,0;.8675,-1.4978,0;.211,1.1984,0;-.8675,1.5031,0;5.2002,.2965,0;-4.6451,9.566,0;2.3335,5.5446,0;-2.8014,8.481,0;-2.1618,6.7145,0;-3.3733,5.2735,0;2.6898,2.6247,0;-1.3384,6.4048,0;-4.799,5.4577,0;3.2013,4.0341,0;-1.8569,7.8117,0;-6.0951,6.2116,0;5.1319,1.7311,0;1.104,7.2975,0;-6.1007,3.2065,0;-1.6146,1.5061,0;.2095,5.4484,0;1.5093,3.1988,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-5.4335,7.1251,0;-5.3262,6.4921,0;-2.5594,4.9172,0;1.3598,3.1771,0;3.9696,.9156,0;.9989,5.2196,0;3.6456,-.474,0;-5.1467,7.9051,0;-3.8654,4.3601,0;1.6422,3.9538,0;-3.8376,8.4539,0;-2.7045,7.5993,0;-2.8814,6.1858,0;5.3456,4.8525,0;-1.5587,9.5203,0;-7.8294,6.2135,0;6.3192,3.6996,0;1.4057,9.0121,0;-8.2738,3.9563,0;1.9416,5.449,0;1.1587,.8968,0;1.3004,-1.748,0;-.2219,.9482,0;-.869,2.0031,0;5.5207,-.0873,0;-5.0767,9.8184,0;2.8259,5.4579,0;-2.8001,8.981,0;-2.1631,6.2145,0;
Duplicates	ChEBI191762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191762_s0.sdf