CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188246_s0 (102596)

Formula C₂₅H₂₆O₁₄

MW 550.47

InChIKey ROOCIIPDYQXZNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.26

logP -1.4096

PSA 250.97

MR 129.313

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.3651

PM7_Total_Energy_ev -7554.91909

PM7_Electronic_Energy_ev -70750.58986

PM7_Dipole_Debye 7.42876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 470.45

PM7_COSMO_Volue_cubic_ang 577.1

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 3.1735343409915355

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(CO4)O)O)O)O)C5C(C(C(CO5)O)O)O)O)O

Canonical_SMILES O[C@H]1[C@@H](O)CO[C@@H]([C@H]1O)c1c(O)c([C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2

InChI_3D 1S/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2/t11-,12-,17-,18-,21-,22-,24+,25+/m0/s1

AuxInfo 1/0/N:1,2,3,13,17,16,4,9,10,15,21,20,14,5,7,6,25,24,11,12,23,22,8,19,18,30,31,26,35,34,39,38,32,33,37,36,29,28,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;;;s6;s7;s16;s17;s18;s19;s20s22;s21s23;d15;s8s14;s16s18;s17s19;s9;s10;s11;s12;s20;s21;s22;s23;s24;s25;s1;s2;s3;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;-.5683,-2.2106,0;.8676,2.5138,0;-.8653,-.5013,0;2.1476,4.0573,0;-1.5586,-2.3827,0;.5198,3.4569,0;-1.8557,-.6733,0;1.1616,4.2239,0;-2.1973,-1.6132,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-.2166,-1.269,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-3.078,-3.251,0;-.9928,2.5769,0;-1.8541,.3267,0;-.3569,5.0938,0;-3.7115,-.7359,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;-.5705,-2.7106,0;-.0764,-2.3006,0;.3754,2.4258,0;-1.0361,-.0313,0;2.6396,4.1467,0;-1.3893,-2.8532,0;.1975,3.8392,0;-2.348,-.5862,0;1.3301,4.6946,0;-2.52,-1.9951,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-3.0802,-3.751,0;-1.4267,2.8254,0;-2.2868,.5773,0;-.3585,5.5938,0;-4.1449,-.9852,0;

Duplicates ChEBI188246_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.sdf

Formula	C₂₅H₂₆O₁₄
MW	550.47
InChIKey	ROOCIIPDYQXZNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.26
logP	-1.4096
PSA	250.97
MR	129.313
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.3651
PM7_Total_Energy_ev	-7554.91909
PM7_Electronic_Energy_ev	-70750.58986
PM7_Dipole_Debye	7.42876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	470.45
PM7_COSMO_Volue_cubic_ang	577.1
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	3.1735343409915355
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(CO4)O)O)O)O)C5C(C(C(CO5)O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](O)CO[C@@H]([C@H]1O)c1c(O)c([C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2
InChI_3D	1S/C25H26O14/c26-8-2-1-7(3-9(8)27)13-4-10(28)14-19(33)15(24-21(35)17(31)11(29)5-37-24)20(34)16(23(14)39-13)25-22(36)18(32)12(30)6-38-25/h1-4,11-12,17-18,21-22,24-27,29-36H,5-6H2/t11-,12-,17-,18-,21-,22-,24+,25+/m0/s1
AuxInfo	1/0/N:1,2,3,13,17,16,4,9,10,15,21,20,14,5,7,6,25,24,11,12,23,22,8,19,18,30,31,26,35,34,39,38,32,33,37,36,29,28,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;;;s6;s7;s16;s17;s18;s19;s20s22;s21s23;d15;s8s14;s16s18;s17s19;s9;s10;s11;s12;s20;s21;s22;s23;s24;s25;s1;s2;s3;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;-.5683,-2.2106,0;.8676,2.5138,0;-.8653,-.5013,0;2.1476,4.0573,0;-1.5586,-2.3827,0;.5198,3.4569,0;-1.8557,-.6733,0;1.1616,4.2239,0;-2.1973,-1.6132,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-.2166,-1.269,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-3.078,-3.251,0;-.9928,2.5769,0;-1.8541,.3267,0;-.3569,5.0938,0;-3.7115,-.7359,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;-.5705,-2.7106,0;-.0764,-2.3006,0;.3754,2.4258,0;-1.0361,-.0313,0;2.6396,4.1467,0;-1.3893,-2.8532,0;.1975,3.8392,0;-2.348,-.5862,0;1.3301,4.6946,0;-2.52,-1.9951,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-3.0802,-3.751,0;-1.4267,2.8254,0;-2.2868,.5773,0;-.3585,5.5938,0;-4.1449,-.9852,0;
Duplicates	ChEBI188246_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188246_s0.sdf