CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180806 (96593)

Formula C₃₅H₄₀O₂₃

MW 828.69

InChIKey UAGBVLJNVRPERW-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 23

HB_Donor 12

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.05

logP -3.9298

PSA 371.72

MR 183.286

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -894.31697

PM7_Total_Energy_ev -11629.31628

PM7_Electronic_Energy_ev -132997.20338

PM7_Dipole_Debye 7.87807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 671.27

PM7_COSMO_Volue_cubic_ang 884.33

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.295149890324153

OPENEYE_Name 3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)CC(=O)O)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/f/h42H

InChI_3D 1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20-,21+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,13,32,33,34,35,18,6,11,9,10,12,15,14,8,26,27,16,17,7,21,19,23,20,22,24,25,28,29,30,31,53,54,43,44,45,36,37,46,38,49,47,50,48,51,52,56,40,55,39,41,42,57,58/E:(42,43)/F:1,2,3,5,4,13,32,33,34,35,18,6,11,9,10,12,15,14,8,26,27,16,17,7,21,19,23,20,22,24,25,28,29,30,31,53,54,43,44,45,36,46,37,38,49,47,50,48,51,52,56,40,55,39,41,42,57,58/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;;;s19;s20;s19;s20;;s21;s22;s23;s24;s25;s18s25;s16s17;s26;s27;s31;d15;d16;d17;s8s14;s18s30;s26s28;s27s29;s9;s10;s12;s16;s19;s20;s21;s23;s25;s31;s33;s35;s11s29;s17s34;s22s28;s24s30;s1;s2;s3;s4;s5;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2322,-5.5879,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-7.0884,-2.4724,0;-3.713,.2595,0;-7.4342,-1.534,0;-3.0731,-.509,0;-6.1039,-2.6478,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-6.7889,-.7633,0;-2.083,-.3354,0;-5.4586,-1.8771,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-8.3071,.1071,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.3677,-6.0904,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;-5.7978,-.931,0;-1.7328,.6068,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-2.0997,-6.0853,0;-7.0883,-4.2224,0;-4.579,.7595,0;-8.9471,-2.4136,0;-4.5883,-3.5227,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-9.1746,.6045,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-4.5911,-1.3796,0;-3.3728,2.9499,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-7.5807,-2.5602,0;-4.0351,-.1229,0;-7.7564,-1.1517,0;-2.903,-.9792,0;-6.2753,-3.1175,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-6.6202,-.2926,0;-1.591,-.4246,0;-5.1376,-2.2604,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-8.5558,-.3267,0;-8.0584,.5409,0;-1.5881,-2.0868,0;-2.5881,-2.0839,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.1012,-6.5853,0;-7.5213,-4.4724,0;-5.012,.5095,0;-9.3809,-2.1649,0;-4.5882,-4.0227,0;-6.1351,3.563,0;-6.0729,5.2582,0;-9.6069,.3532,0;-6.1898,8.1886,0;

Duplicates ChEBI180806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.sdf

Formula	C₃₅H₄₀O₂₃
MW	828.69
InChIKey	UAGBVLJNVRPERW-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	23
HB_Donor	12
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.05
logP	-3.9298
PSA	371.72
MR	183.286
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-894.31697
PM7_Total_Energy_ev	-11629.31628
PM7_Electronic_Energy_ev	-132997.20338
PM7_Dipole_Debye	7.87807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	671.27
PM7_COSMO_Volue_cubic_ang	884.33
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.295149890324153
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)CC(=O)O)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/f/h42H
InChI_3D	1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20-,21+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,13,32,33,34,35,18,6,11,9,10,12,15,14,8,26,27,16,17,7,21,19,23,20,22,24,25,28,29,30,31,53,54,43,44,45,36,37,46,38,49,47,50,48,51,52,56,40,55,39,41,42,57,58/E:(42,43)/F:1,2,3,5,4,13,32,33,34,35,18,6,11,9,10,12,15,14,8,26,27,16,17,7,21,19,23,20,22,24,25,28,29,30,31,53,54,43,44,45,36,46,37,38,49,47,50,48,51,52,56,40,55,39,41,42,57,58/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;;;s19;s20;s19;s20;;s21;s22;s23;s24;s25;s18s25;s16s17;s26;s27;s31;d15;d16;d17;s8s14;s18s30;s26s28;s27s29;s9;s10;s12;s16;s19;s20;s21;s23;s25;s31;s33;s35;s11s29;s17s34;s22s28;s24s30;s1;s2;s3;s4;s5;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2322,-5.5879,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-7.0884,-2.4724,0;-3.713,.2595,0;-7.4342,-1.534,0;-3.0731,-.509,0;-6.1039,-2.6478,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-6.7889,-.7633,0;-2.083,-.3354,0;-5.4586,-1.8771,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-8.3071,.1071,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.3677,-6.0904,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;-5.7978,-.931,0;-1.7328,.6068,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-2.0997,-6.0853,0;-7.0883,-4.2224,0;-4.579,.7595,0;-8.9471,-2.4136,0;-4.5883,-3.5227,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-9.1746,.6045,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-4.5911,-1.3796,0;-3.3728,2.9499,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-7.5807,-2.5602,0;-4.0351,-.1229,0;-7.7564,-1.1517,0;-2.903,-.9792,0;-6.2753,-3.1175,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-6.6202,-.2926,0;-1.591,-.4246,0;-5.1376,-2.2604,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-8.5558,-.3267,0;-8.0584,.5409,0;-1.5881,-2.0868,0;-2.5881,-2.0839,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.1012,-6.5853,0;-7.5213,-4.4724,0;-5.012,.5095,0;-9.3809,-2.1649,0;-4.5882,-4.0227,0;-6.1351,3.563,0;-6.0729,5.2582,0;-9.6069,.3532,0;-6.1898,8.1886,0;
Duplicates	ChEBI180806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180806.sdf