CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191471_s0 (105273)

Formula C₂₈H₃₀O₁₄

MW 590.54

InChIKey OKTXLUXOQRQVRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.36

logP 0.1879

PSA 225.81

MR 142.198

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.37764

PM7_Total_Energy_ev -7977.08327

PM7_Electronic_Energy_ev -79557.86063

PM7_Dipole_Debye 5.83134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 507.52

PM7_COSMO_Volue_cubic_ang 637

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.3746416302311055

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(=O)C(O4)C)O)OC5C(C(C(C(O5)C)O)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1O[C@@H](C)C(=O)[C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3

InChI_3D 1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23-,24-,25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:26,27,28,1,2,3,13,4,19,24,5,9,15,11,14,10,8,6,7,22,16,12,21,18,23,17,20,25,34,29,35,39,30,36,38,37,40,41,32,33,31,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7;s16;s16;s17s18;;s21;s21;s22;s23;s19;s24;;d15;d16;s8s14;s17s19;s24s25;s9;s11;s12;s18;s21;s22;s23;s10s28;s20s25;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;s38;s39;s40;/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;-3.4913,-.5426,0;-1.5143,-.8772,0;-3.1415,-1.4795,0;-2.8493,.2309,0;-2.1563,-1.6507,0;-3.3901,-5.9467,0;-2.4059,-6.1237,0;-3.7344,-5.0078,0;-1.7594,-5.3539,0;-3.0879,-4.2381,0;-3.719,.7245,0;-.24,-4.4857,0;7.8206,1.4931,0;2.5998,-1.5032,0;-4.4773,-.3757,0;2.6052,1.5109,0;-1.8576,.0675,0;-2.0971,-4.4072,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.1252,-1.6594,0;-5.1134,-6.2514,0;-3.0084,-7.7667,0;-4.8599,-3.6677,0;6.9541,.9939,0;-2.7491,-3.2972,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-3.1393,-1.9795,0;-2.6827,.7023,0;-1.7221,-1.8988,0;-3.3908,-6.4467,0;-1.9732,-6.3743,0;-4.1671,-5.2584,0;-1.4389,-5.7378,0;-3.5213,-3.9887,0;-3.9658,.2897,0;-3.4722,1.1593,0;-4.1539,.9713,0;.0081,-4.9198,0;.1942,-4.2376,0;-.488,-4.0515,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-.869,2.0031,0;.4343,-1.7476,0;-4.2932,-2.1303,0;-5.2842,-6.7213,0;-2.6879,-8.1505,0;-5.3523,-3.7548,0;

Duplicates ChEBI191471_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.sdf

Formula	C₂₈H₃₀O₁₄
MW	590.54
InChIKey	OKTXLUXOQRQVRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.36
logP	0.1879
PSA	225.81
MR	142.198
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.37764
PM7_Total_Energy_ev	-7977.08327
PM7_Electronic_Energy_ev	-79557.86063
PM7_Dipole_Debye	5.83134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	507.52
PM7_COSMO_Volue_cubic_ang	637
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.3746416302311055
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2~{S},3~{R},4~{R},6~{S})-4-hydroxy-6-methyl-5-oxo-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(=O)C(O4)C)O)OC5C(C(C(C(O5)C)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1O[C@@H](C)C(=O)[C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3
InChI_3D	1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23-,24-,25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:26,27,28,1,2,3,13,4,19,24,5,9,15,11,14,10,8,6,7,22,16,12,21,18,23,17,20,25,34,29,35,39,30,36,38,37,40,41,32,33,31,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7;s16;s16;s17s18;;s21;s21;s22;s23;s19;s24;;d15;d16;s8s14;s17s19;s24s25;s9;s11;s12;s18;s21;s22;s23;s10s28;s20s25;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;s38;s39;s40;/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;-3.4913,-.5426,0;-1.5143,-.8772,0;-3.1415,-1.4795,0;-2.8493,.2309,0;-2.1563,-1.6507,0;-3.3901,-5.9467,0;-2.4059,-6.1237,0;-3.7344,-5.0078,0;-1.7594,-5.3539,0;-3.0879,-4.2381,0;-3.719,.7245,0;-.24,-4.4857,0;7.8206,1.4931,0;2.5998,-1.5032,0;-4.4773,-.3757,0;2.6052,1.5109,0;-1.8576,.0675,0;-2.0971,-4.4072,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.1252,-1.6594,0;-5.1134,-6.2514,0;-3.0084,-7.7667,0;-4.8599,-3.6677,0;6.9541,.9939,0;-2.7491,-3.2972,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-3.1393,-1.9795,0;-2.6827,.7023,0;-1.7221,-1.8988,0;-3.3908,-6.4467,0;-1.9732,-6.3743,0;-4.1671,-5.2584,0;-1.4389,-5.7378,0;-3.5213,-3.9887,0;-3.9658,.2897,0;-3.4722,1.1593,0;-4.1539,.9713,0;.0081,-4.9198,0;.1942,-4.2376,0;-.488,-4.0515,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-.869,2.0031,0;.4343,-1.7476,0;-4.2932,-2.1303,0;-5.2842,-6.7213,0;-2.6879,-8.1505,0;-5.3523,-3.7548,0;
Duplicates	ChEBI191471_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191471_s0.sdf