CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185211_s0 (99865)

Formula C₂₅H₂₆O₁₄

MW 550.47

InChIKey IOLRVMUSXRTPCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.94

logP 0.3435

PSA 214.81

MR 130.855

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.92652

PM7_Total_Energy_ev -7554.42214

PM7_Electronic_Energy_ev -71724.07754

PM7_Dipole_Debye 7.60303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 479.09

PM7_COSMO_Volue_cubic_ang 597.3

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.4444453056904494

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

SMILES c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3

InChI_3D 1S/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3/t16-,19-,21+,22+,25-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,4,3,25,16,5,10,11,7,8,9,20,6,12,18,14,17,19,13,15,21,27,30,31,32,34,26,33,35,36,37,39,28,29,38/E:(2,3)(4,5)(14,15)(34,35)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s7s13;s20s21;s10;s11;s12;s17;s18;s19;s8s23;s9s24;s15s21;s16s25;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.7178,-1.5262,0;4.3488,4.5014,0;7.8117,1.4882,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.0366,.1763,0;2.6052,1.5109,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2151,4.002,0;6.9431,.9928,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;10.1895,-1.3602,0;9.2462,-1.6923,0;9.8839,-1.9978,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI185211_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.sdf

Formula	C₂₅H₂₆O₁₄
MW	550.47
InChIKey	IOLRVMUSXRTPCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.94
logP	0.3435
PSA	214.81
MR	130.855
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.92652
PM7_Total_Energy_ev	-7554.42214
PM7_Electronic_Energy_ev	-71724.07754
PM7_Dipole_Debye	7.60303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	479.09
PM7_COSMO_Volue_cubic_ang	597.3
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.4444453056904494
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3
InChI_3D	1S/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3/t16-,19-,21+,22+,25-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,4,3,25,16,5,10,11,7,8,9,20,6,12,18,14,17,19,13,15,21,27,30,31,32,34,26,33,35,36,37,39,28,29,38/E:(2,3)(4,5)(14,15)(34,35)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s7s13;s20s21;s10;s11;s12;s17;s18;s19;s8s23;s9s24;s15s21;s16s25;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.7178,-1.5262,0;4.3488,4.5014,0;7.8117,1.4882,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.0366,.1763,0;2.6052,1.5109,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2151,4.002,0;6.9431,.9928,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;10.1895,-1.3602,0;9.2462,-1.6923,0;9.8839,-1.9978,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI185211_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185211_s0.sdf