CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15932 (5278)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey NTDLXWMIWOECHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP -1.4852

PSA 228.97

MR 132.564

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.34956

PM7_Total_Energy_ev -7704.06777

PM7_Electronic_Energy_ev -70253.05549

PM7_Dipole_Debye 6.73204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 515.94

PM7_COSMO_Volue_cubic_ang 612.13

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.134287686344663

OPENEYE_Name 7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2

InChI_3D 1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,13,25,26,16,7,10,11,12,15,14,9,21,8,18,17,19,20,22,23,24,37,38,31,32,27,34,33,35,36,29,39,28,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s9s14;s16s23;s21s22;s10;s12;s17;s18;s20;s24;s25;s26;s11s22;s19s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-2.091,-3.0853,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-2.5247,-3.3341,0;-6.1898,8.1886,0;

Duplicates ChEBI15932

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	NTDLXWMIWOECHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	-1.4852
PSA	228.97
MR	132.564
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.34956
PM7_Total_Energy_ev	-7704.06777
PM7_Electronic_Energy_ev	-70253.05549
PM7_Dipole_Debye	6.73204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	515.94
PM7_COSMO_Volue_cubic_ang	612.13
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.134287686344663
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2
InChI_3D	1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,13,25,26,16,7,10,11,12,15,14,9,21,8,18,17,19,20,22,23,24,37,38,31,32,27,34,33,35,36,29,39,28,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s9s14;s16s23;s21s22;s10;s12;s17;s18;s20;s24;s25;s26;s11s22;s19s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-2.091,-3.0853,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-2.5247,-3.3341,0;-6.1898,8.1886,0;
Duplicates	ChEBI15932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15932.sdf