CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184695_s0 (99390)

Formula C₂₅H₂₆O₁₃

MW 534.47

InChIKey WKUPABLMUDSFFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.28

logP 0.6379

PSA 194.58

MR 128.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.11062

PM7_Total_Energy_ev -7259.11574

PM7_Electronic_Energy_ev -69012.21749

PM7_Dipole_Debye 5.61128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 456.15

PM7_COSMO_Volue_cubic_ang 575.22

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.221157200301583

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

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

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3

InChI_3D 1S/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3/t17-,19-,21+,22+,25+/m1/s1

AuxInfo 1/0/N:22,24,23,1,2,3,5,4,25,16,6,11,9,12,10,8,20,7,18,14,17,19,13,15,21,27,30,31,33,26,32,34,36,35,38,28,29,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s8s13;s20s21;s9;s12;s17;s18;s19;s10s23;s11s24;s15s21;s16s25;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;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;10.0366,.1763,0;6.0895,4.5077,0;-1.732,1.0005,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.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;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI184695_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.sdf

Formula	C₂₅H₂₆O₁₃
MW	534.47
InChIKey	WKUPABLMUDSFFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.28
logP	0.6379
PSA	194.58
MR	128.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.11062
PM7_Total_Energy_ev	-7259.11574
PM7_Electronic_Energy_ev	-69012.21749
PM7_Dipole_Debye	5.61128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	456.15
PM7_COSMO_Volue_cubic_ang	575.22
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.221157200301583
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3
InChI_3D	1S/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3/t17-,19-,21+,22+,25+/m1/s1
AuxInfo	1/0/N:22,24,23,1,2,3,5,4,25,16,6,11,9,12,10,8,20,7,18,14,17,19,13,15,21,27,30,31,33,26,32,34,36,35,38,28,29,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s17;s17;s18;s19;s16;;;s20;d14;d16;s8s13;s20s21;s9;s12;s17;s18;s19;s10s23;s11s24;s15s21;s16s25;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;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;10.0366,.1763,0;6.0895,4.5077,0;-1.732,1.0005,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.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;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI184695_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184695_s0.sdf