CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191729_s0 (105489)

Formula C₃₀H₃₆O₁₆

MW 652.6

InChIKey QVXXLWMUTXHCGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.58

logP -0.7781

PSA 236.43

MR 154.786

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.36187

PM7_Total_Energy_ev -8893.26779

PM7_Electronic_Energy_ev -95686.28718

PM7_Dipole_Debye 8.35226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 539.31

PM7_COSMO_Volue_cubic_ang 732.84

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.402240481927711

OPENEYE_Name 5-hydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O

Canonical_SMILES COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3

InChI_3D 1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3/t11-,20+,22-,23+,24-,25-,26-,27-,29-,30+/m0/s1

AuxInfo 1/0/N:26,27,28,29,1,2,4,3,13,30,22,5,10,11,15,14,7,8,9,23,6,18,19,16,17,21,20,12,25,24,35,31,38,39,36,37,41,40,43,44,45,46,33,42,32,34/E:(2,3)(5,6)(18,19)(39,40)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;;;s23;d15;s7s14;s22s25;s23s24;s11;s16;s17;s18;s19;s20;s21;s10s24;s8s27;s9s28;s12s29;s25s30;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;4.9992,4.8749,0;8.4621,1.8617,0;7.6079,4.374,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;7.6056,3.374,0;-3.7933,1.5722,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;

Duplicates ChEBI191729_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.sdf

Formula	C₃₀H₃₆O₁₆
MW	652.6
InChIKey	QVXXLWMUTXHCGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.58
logP	-0.7781
PSA	236.43
MR	154.786
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.36187
PM7_Total_Energy_ev	-8893.26779
PM7_Electronic_Energy_ev	-95686.28718
PM7_Dipole_Debye	8.35226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	539.31
PM7_COSMO_Volue_cubic_ang	732.84
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.402240481927711
OPENEYE_Name	5-hydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3
InChI_3D	1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3/t11-,20+,22-,23+,24-,25-,26-,27-,29-,30+/m0/s1
AuxInfo	1/0/N:26,27,28,29,1,2,4,3,13,30,22,5,10,11,15,14,7,8,9,23,6,18,19,16,17,21,20,12,25,24,35,31,38,39,36,37,41,40,43,44,45,46,33,42,32,34/E:(2,3)(5,6)(18,19)(39,40)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;;;;s23;d15;s7s14;s22s25;s23s24;s11;s16;s17;s18;s19;s20;s21;s10s24;s8s27;s9s28;s12s29;s25s30;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;4.9992,4.8749,0;8.4621,1.8617,0;7.6079,4.374,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;7.6056,3.374,0;-3.7933,1.5722,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;
Duplicates	ChEBI191729_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191729_s0.sdf