CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191447_s0 (105251)

Formula C₂₇H₃₆O₁₂

MW 552.57

InChIKey GLRJVMYTCIKGGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 1.1342

PSA 165.76

MR 136.491

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.50698

PM7_Total_Energy_ev -7343.78731

PM7_Electronic_Energy_ev -72497.68988

PM7_Dipole_Debye 5.257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 503.2

PM7_COSMO_Volue_cubic_ang 638.59

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.146002919196637

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-2-[[(2~{S},3~{R},4~{R})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]tetrahydrofuran-3-yl]methoxy]tetrahydropyran-3,4,5-triol

SMILES c1c(cc(c(c1OC)O)OC)C2C(C(CO2)Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(CO4)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O

InChI 1/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3

InChI_3D 1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3/t15-,16-,17-,22-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:24,25,22,23,26,3,4,1,2,13,27,14,6,5,16,17,18,9,10,7,8,19,12,11,20,15,21,32,33,31,30,34,37,38,35,36,28,39,29/E:(1,2)(3,4)(6,7)(8,9)(18,19)(20,21)(33,34)(35,36)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s13;s15s16;s14;s18;s19;s20;;;;;s6s16;s17;s13s15;s14s21;s11;s12;s18;s19;s20;s7s22;s8s23;s9s24;s10s25;s21s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;s33;s34;/rC:3.7026,2.9704,0;4.7754,4.334,0;2.9579,9.3104,0;1.2267,9.1964,0;3.848,3.9598,0;2.125,8.757,0;4.4926,2.3489,0;5.5654,3.7124,0;2.8919,10.3134,0;1.1606,10.1994,0;5.428,2.7167,0;1.9929,10.763,0;3.2912,6.1817,0;-.8675,1.5027,0;3.062,4.5782,0;2.3056,6.0129,0;2.1639,5.0215,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3085,.2488,0;7.2805,3.4706,0;4.6205,10.4221,0;.1937,11.6365,0;2.1907,7.7591,0;1.5589,3.3794,0;3.7618,5.2989,0;0,2.0104,0;6.2139,2.0984,0;1.9272,11.7609,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.238,.6175,0;6.4927,4.0866,0;3.7248,10.8668,0;.2623,10.6388,0;1.2132,2.441,0;3.2381,2.7854,0;4.8459,4.829,0;3.4061,9.0887,0;.8114,8.9179,0;3.1548,6.6627,0;3.755,6.3685,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.7954,4.1552,0;1.806,6.0319,0;1.6792,5.144,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.1241,.7135,0;3.4928,-.216,0;2.8437,.0644,0;6.9724,3.0768,0;7.5885,3.8645,0;7.6743,3.1626,0;4.3982,9.9742,0;4.8429,10.8699,0;5.0684,10.1997,0;.6925,11.6708,0;-.3051,11.6021,0;.1594,12.1353,0;2.6896,7.792,0;1.6917,7.7263,0;2.0281,3.2065,0;1.0898,3.5522,0;6.1426,1.6035,0;2.3429,12.0388,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.0239,1.1399,0;

Duplicates ChEBI191447_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.sdf

Formula	C₂₇H₃₆O₁₂
MW	552.57
InChIKey	GLRJVMYTCIKGGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	1.1342
PSA	165.76
MR	136.491
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.50698
PM7_Total_Energy_ev	-7343.78731
PM7_Electronic_Energy_ev	-72497.68988
PM7_Dipole_Debye	5.257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	503.2
PM7_COSMO_Volue_cubic_ang	638.59
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.146002919196637
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-2-[[(2~{S},3~{R},4~{R})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]tetrahydrofuran-3-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)O)OC)C2C(C(CO2)Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(CO4)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O
InChI	1/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3
InChI_3D	1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3/t15-,16-,17-,22-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:24,25,22,23,26,3,4,1,2,13,27,14,6,5,16,17,18,9,10,7,8,19,12,11,20,15,21,32,33,31,30,34,37,38,35,36,28,39,29/E:(1,2)(3,4)(6,7)(8,9)(18,19)(20,21)(33,34)(35,36)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s13;s15s16;s14;s18;s19;s20;;;;;s6s16;s17;s13s15;s14s21;s11;s12;s18;s19;s20;s7s22;s8s23;s9s24;s10s25;s21s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;s33;s34;/rC:3.7026,2.9704,0;4.7754,4.334,0;2.9579,9.3104,0;1.2267,9.1964,0;3.848,3.9598,0;2.125,8.757,0;4.4926,2.3489,0;5.5654,3.7124,0;2.8919,10.3134,0;1.1606,10.1994,0;5.428,2.7167,0;1.9929,10.763,0;3.2912,6.1817,0;-.8675,1.5027,0;3.062,4.5782,0;2.3056,6.0129,0;2.1639,5.0215,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3085,.2488,0;7.2805,3.4706,0;4.6205,10.4221,0;.1937,11.6365,0;2.1907,7.7591,0;1.5589,3.3794,0;3.7618,5.2989,0;0,2.0104,0;6.2139,2.0984,0;1.9272,11.7609,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.238,.6175,0;6.4927,4.0866,0;3.7248,10.8668,0;.2623,10.6388,0;1.2132,2.441,0;3.2381,2.7854,0;4.8459,4.829,0;3.4061,9.0887,0;.8114,8.9179,0;3.1548,6.6627,0;3.755,6.3685,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.7954,4.1552,0;1.806,6.0319,0;1.6792,5.144,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.1241,.7135,0;3.4928,-.216,0;2.8437,.0644,0;6.9724,3.0768,0;7.5885,3.8645,0;7.6743,3.1626,0;4.3982,9.9742,0;4.8429,10.8699,0;5.0684,10.1997,0;.6925,11.6708,0;-.3051,11.6021,0;.1594,12.1353,0;2.6896,7.792,0;1.6917,7.7263,0;2.0281,3.2065,0;1.0898,3.5522,0;6.1426,1.6035,0;2.3429,12.0388,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.0239,1.1399,0;
Duplicates	ChEBI191447_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191447_s0.sdf