CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184607_s0 (99307)

Formula C₂₅H₂₆O₁₄

MW 550.47

InChIKey HKJIEFCRBAQGKS-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 -500.40893

PM7_Total_Energy_ev -7553.99214

PM7_Electronic_Energy_ev -68289.92718

PM7_Dipole_Debye 4.96911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 497.42

PM7_COSMO_Volue_cubic_ang 599.95

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.3465462038618154

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC)O)OC)O

Canonical_SMILES COc1c(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O)O)O)cc(c2c1oc(c1ccc(c(c1)OC)O)c(c2=O)O)O

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

InChI_3D 1S/C25H26O14/c1-9(26)36-8-15-17(29)19(31)21(33)25(38-15)37-14-7-12(28)16-18(30)20(32)22(39-24(16)23(14)35-3)10-4-5-11(27)13(6-10)34-2/h4-7,15,17,19,21,25,27-29,31-33H,8H2,1-3H3/t15-,17-,19+,21+,25-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,25,16,5,8,10,9,11,20,6,18,14,17,15,19,13,12,7,21,27,30,31,34,26,33,32,35,37,38,39,36,29,28/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s7s13;s20s21;s8;s10;s15;s17;s18;s19;s11s21;s9s23;s12s24;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:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-3.7903,5.2754,0;7.8206,1.4931,0;.0014,3.0135,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-2.4757,6.4031,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;-2.1564,4.7007,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-3.6982,4.784,0;-3.8825,5.7668,0;-4.2818,5.1832,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI184607_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.sdf

Formula	C₂₅H₂₆O₁₄
MW	550.47
InChIKey	HKJIEFCRBAQGKS-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	-500.40893
PM7_Total_Energy_ev	-7553.99214
PM7_Electronic_Energy_ev	-68289.92718
PM7_Dipole_Debye	4.96911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	497.42
PM7_COSMO_Volue_cubic_ang	599.95
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.3465462038618154
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC)O)OC)O
Canonical_SMILES	COc1c(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2O)O)O)cc(c2c1oc(c1ccc(c(c1)OC)O)c(c2=O)O)O
InChI	1/C25H26O14/c1-9(26)36-8-15-17(29)19(31)21(33)25(38-15)37-14-7-12(28)16-18(30)20(32)22(39-24(16)23(14)35-3)10-4-5-11(27)13(6-10)34-2/h4-7,15,17,19,21,25,27-29,31-33H,8H2,1-3H3
InChI_3D	1S/C25H26O14/c1-9(26)36-8-15-17(29)19(31)21(33)25(38-15)37-14-7-12(28)16-18(30)20(32)22(39-24(16)23(14)35-3)10-4-5-11(27)13(6-10)34-2/h4-7,15,17,19,21,25,27-29,31-33H,8H2,1-3H3/t15-,17-,19+,21+,25-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,25,16,5,8,10,9,11,20,6,18,14,17,15,19,13,12,7,21,27,30,31,34,26,33,32,35,37,38,39,36,29,28/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s7s13;s20s21;s8;s10;s15;s17;s18;s19;s11s21;s9s23;s12s24;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:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-3.7903,5.2754,0;7.8206,1.4931,0;.0014,3.0135,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-2.4757,6.4031,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;-2.1564,4.7007,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-3.6982,4.784,0;-3.8825,5.7668,0;-4.2818,5.1832,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI184607_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184607_s0.sdf