CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180825_s0 (96608)

Formula C₆₀H₄₈O₂₄

MW 1153.02

InChIKey VFVVDFLDUBZQGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 84

Number_Rings 13

Number_Bonds 144

Rotat_Bonds 25

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 24

HB_Donor 19

HB_Acceptor 19

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 19

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -2.33

logP 5.6913

PSA 430.52

MR 288.901

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -704.23407

PM7_Total_Energy_ev -15097.58892

PM7_Electronic_Energy_ev -228101.4441

PM7_Dipole_Debye 4.928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 838.76

PM7_COSMO_Volue_cubic_ang 1223.93

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.5413068683613798

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]-18-[(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c6c(cc5O)OC7(C(C6c8c(cc(c(c8O)C9c1c(cc(cc1O)O)OC(C9O)c1ccc(c(c1)O)O)O)O7)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@@H]([C@H]([C@H]2c1c(O)cc2c(c1O)[C@H]1c3c(O[C@](O2)([C@H]1O)c1ccc(c(c1)O)O)cc(c1c3O[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)c1ccc(c(c1)O)O

InChI 1/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2

InChI_3D 1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49+,50+,52+,53-,54+,55-,56-,59+,60+/m1/s1

AuxInfo 1/0/N:1,3,2,4,5,7,6,8,9,11,10,12,16,14,49,17,15,13,18,20,19,21,42,23,34,36,35,37,45,38,40,39,41,46,47,44,43,56,30,31,29,24,28,27,26,25,22,52,51,50,48,59,58,53,55,54,33,32,57,60,74,66,68,67,69,77,70,72,71,73,78,79,76,75,81,80,84,83,82,61,63,62,65,64/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;;;;;;s1d9;s2d10;s3d11;s4d12;;;;;;;;d13s22;d14s24;d15s25;d22s26;d23s27;s5;s6;s7;s8;s9d34;s10d35;s11d36;s12d37;s14d16;s13d26;s15d28;d17s23;s16d24;s17d27;d25s28;s23;s22s25;s26s27;s24s28;s18;s19;s20;s49s53;s50;s51s54;s52s55;s21s57;s30s55;s32s54;s33s53;s29s60;s31s60;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s56;s57;s58;s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;/rC:2.6463,-7.2973,0;7.3716,-3.3399,0;4.807,2.1146,0;6.5347,-7.7625,0;2.6451,-8.2974,0;8.3551,-3.521,0;5.1556,3.0519,0;7.1784,-8.5278,0;.9112,-7.2903,0;7.6809,-1.6326,0;3.179,2.7149,0;5.2036,-8.8756,0;2.7027,-4.5819,0;.868,1.5138,0;5.3489,-2.4449,0;;.2129,-1.7854,0;1.7838,-6.7913,0;7.0312,-2.3996,0;3.8219,1.9422,0;5.549,-7.9316,0;4.4348,-4.5875,0;.5072,-3.4962,0;1.736,-.0012,0;5.6442,-4.1516,0;3.5735,-3.0847,0;1.8524,-2.3831,0;3.7232,-1.8474,0;3.5672,-5.0847,0;1.7374,1.0057,0;5.0039,-3.3835,0;4.438,-3.5875,0;1.4996,-3.3263,0;1.7726,-8.7964,0;9.0048,-2.754,0;4.5127,3.8246,0;6.8329,-9.4718,0;.9012,-8.2954,0;8.671,-1.8059,0;3.5211,3.66,0;5.8438,-9.6505,0;0,1.0057,0;2.7059,-3.5819,0;4.7086,-1.6768,0;-.1299,-2.7254,0;.868,-.4978,0;1.204,-1.6142,0;6.6296,-3.9811,0;.1599,-4.4356,0;5.2992,-5.0902,0;3.5767,-2.0847,0;2.6026,-.5032,0;1.7934,-5.0413,0;5.3088,-2.0902,0;3.4774,1.0034,0;.8009,-5.2114,0;5.296,-6.0902,0;4.4443,-1.5875,0;3.4761,-.0036,0;4.4284,-6.5875,0;2.6052,1.5109,0;5.3056,-3.0902,0;2.1451,-4.0955,0;3.564,-6.0847,0;3.7832,-7.3514,0;1.7714,-9.7964,0;9.9883,-2.9351,0;4.8614,4.7618,0;7.4766,-10.2371,0;.0331,-8.7919,0;9.3173,-1.0428,0;2.8815,4.4287,0;5.5001,-10.5896,0;-.8675,1.5031,0;1.1932,-2.7021,0;5.3123,-.0343,0;-1.1154,-2.8951,0;.8675,-1.4978,0;1.8034,.0299,0;7.2699,-4.7492,0;-.7205,-6.0762,0;6.2814,-5.9197,0;3.804,-.8194,0;4.4613,.1679,0;3.0803,-7.0491,0;7.0484,-3.7215,0;5.1268,1.7303,0;6.7065,-7.293,0;3.0775,-8.5485,0;8.5233,-3.9919,0;5.6485,3.136,0;7.6708,-8.4412,0;.4799,-7.0373,0;7.5107,-1.1625,0;2.6865,2.6286,0;4.7108,-8.9601,0;2.2689,-4.8306,0;.8678,2.0138,0;5.8416,-2.3597,0;-.4327,-.2506,0;-.1077,-1.4017,0;-.164,-4.8165,0;-.2716,-4.1831,0;5.7913,-5.1786,0;3.4072,-1.6143,0;2.2803,-.8855,0;2.2853,-5.1312,0;5.4813,-1.6209,0;3.9696,.9156,0;.9692,-5.6822,0;5.4655,-6.5606,0;4.767,-1.2055,0;3.6456,-.474,0;2.2042,-10.0469,0;10.1557,-3.4062,0;5.3544,4.8452,0;7.9689,-10.1497,0;-.3989,-8.5401,0;9.8093,-1.1319,0;3.0544,4.8978,0;5.8209,-10.9732,0;-1.2998,1.2518,0;.7594,-2.9507,0;5.805,.051,0;-1.2883,-3.3642,0;1.3004,-1.748,0;1.4822,.4131,0;7.0974,-5.2185,0;-1.1518,-5.8234,0;6.6016,-6.3038,0;3.9765,-.3501,0;4.6333,.6373,0;

Duplicates ChEBI180825_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.sdf

Formula	C₆₀H₄₈O₂₄
MW	1153.02
InChIKey	VFVVDFLDUBZQGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	84
Number_Rings	13
Number_Bonds	144
Rotat_Bonds	25
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	24
HB_Donor	19
HB_Acceptor	19
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	19
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-2.33
logP	5.6913
PSA	430.52
MR	288.901
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-704.23407
PM7_Total_Energy_ev	-15097.58892
PM7_Electronic_Energy_ev	-228101.4441
PM7_Dipole_Debye	4.928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	838.76
PM7_COSMO_Volue_cubic_ang	1223.93
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.5413068683613798
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]-18-[(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c6c(cc5O)OC7(C(C6c8c(cc(c(c8O)C9c1c(cc(cc1O)O)OC(C9O)c1ccc(c(c1)O)O)O)O7)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@@H]([C@H]([C@H]2c1c(O)cc2c(c1O)[C@H]1c3c(O[C@](O2)([C@H]1O)c1ccc(c(c1)O)O)cc(c1c3O[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)c1ccc(c(c1)O)O
InChI	1/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2
InChI_3D	1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49+,50+,52+,53-,54+,55-,56-,59+,60+/m1/s1
AuxInfo	1/0/N:1,3,2,4,5,7,6,8,9,11,10,12,16,14,49,17,15,13,18,20,19,21,42,23,34,36,35,37,45,38,40,39,41,46,47,44,43,56,30,31,29,24,28,27,26,25,22,52,51,50,48,59,58,53,55,54,33,32,57,60,74,66,68,67,69,77,70,72,71,73,78,79,76,75,81,80,84,83,82,61,63,62,65,64/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;;;;;;s1d9;s2d10;s3d11;s4d12;;;;;;;;d13s22;d14s24;d15s25;d22s26;d23s27;s5;s6;s7;s8;s9d34;s10d35;s11d36;s12d37;s14d16;s13d26;s15d28;d17s23;s16d24;s17d27;d25s28;s23;s22s25;s26s27;s24s28;s18;s19;s20;s49s53;s50;s51s54;s52s55;s21s57;s30s55;s32s54;s33s53;s29s60;s31s60;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s56;s57;s58;s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;/rC:2.6463,-7.2973,0;7.3716,-3.3399,0;4.807,2.1146,0;6.5347,-7.7625,0;2.6451,-8.2974,0;8.3551,-3.521,0;5.1556,3.0519,0;7.1784,-8.5278,0;.9112,-7.2903,0;7.6809,-1.6326,0;3.179,2.7149,0;5.2036,-8.8756,0;2.7027,-4.5819,0;.868,1.5138,0;5.3489,-2.4449,0;;.2129,-1.7854,0;1.7838,-6.7913,0;7.0312,-2.3996,0;3.8219,1.9422,0;5.549,-7.9316,0;4.4348,-4.5875,0;.5072,-3.4962,0;1.736,-.0012,0;5.6442,-4.1516,0;3.5735,-3.0847,0;1.8524,-2.3831,0;3.7232,-1.8474,0;3.5672,-5.0847,0;1.7374,1.0057,0;5.0039,-3.3835,0;4.438,-3.5875,0;1.4996,-3.3263,0;1.7726,-8.7964,0;9.0048,-2.754,0;4.5127,3.8246,0;6.8329,-9.4718,0;.9012,-8.2954,0;8.671,-1.8059,0;3.5211,3.66,0;5.8438,-9.6505,0;0,1.0057,0;2.7059,-3.5819,0;4.7086,-1.6768,0;-.1299,-2.7254,0;.868,-.4978,0;1.204,-1.6142,0;6.6296,-3.9811,0;.1599,-4.4356,0;5.2992,-5.0902,0;3.5767,-2.0847,0;2.6026,-.5032,0;1.7934,-5.0413,0;5.3088,-2.0902,0;3.4774,1.0034,0;.8009,-5.2114,0;5.296,-6.0902,0;4.4443,-1.5875,0;3.4761,-.0036,0;4.4284,-6.5875,0;2.6052,1.5109,0;5.3056,-3.0902,0;2.1451,-4.0955,0;3.564,-6.0847,0;3.7832,-7.3514,0;1.7714,-9.7964,0;9.9883,-2.9351,0;4.8614,4.7618,0;7.4766,-10.2371,0;.0331,-8.7919,0;9.3173,-1.0428,0;2.8815,4.4287,0;5.5001,-10.5896,0;-.8675,1.5031,0;1.1932,-2.7021,0;5.3123,-.0343,0;-1.1154,-2.8951,0;.8675,-1.4978,0;1.8034,.0299,0;7.2699,-4.7492,0;-.7205,-6.0762,0;6.2814,-5.9197,0;3.804,-.8194,0;4.4613,.1679,0;3.0803,-7.0491,0;7.0484,-3.7215,0;5.1268,1.7303,0;6.7065,-7.293,0;3.0775,-8.5485,0;8.5233,-3.9919,0;5.6485,3.136,0;7.6708,-8.4412,0;.4799,-7.0373,0;7.5107,-1.1625,0;2.6865,2.6286,0;4.7108,-8.9601,0;2.2689,-4.8306,0;.8678,2.0138,0;5.8416,-2.3597,0;-.4327,-.2506,0;-.1077,-1.4017,0;-.164,-4.8165,0;-.2716,-4.1831,0;5.7913,-5.1786,0;3.4072,-1.6143,0;2.2803,-.8855,0;2.2853,-5.1312,0;5.4813,-1.6209,0;3.9696,.9156,0;.9692,-5.6822,0;5.4655,-6.5606,0;4.767,-1.2055,0;3.6456,-.474,0;2.2042,-10.0469,0;10.1557,-3.4062,0;5.3544,4.8452,0;7.9689,-10.1497,0;-.3989,-8.5401,0;9.8093,-1.1319,0;3.0544,4.8978,0;5.8209,-10.9732,0;-1.2998,1.2518,0;.7594,-2.9507,0;5.805,.051,0;-1.2883,-3.3642,0;1.3004,-1.748,0;1.4822,.4131,0;7.0974,-5.2185,0;-1.1518,-5.8234,0;6.6016,-6.3038,0;3.9765,-.3501,0;4.6333,.6373,0;
Duplicates	ChEBI180825_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180825_s0.sdf