CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187160_s0 (101601)

Formula C₂₅H₂₈O₁₃

MW 536.49

InChIKey AMUAOTIJXYEFIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.47

logP 0.3787

PSA 186.74

MR 130.056

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.10968

PM7_Total_Energy_ev -7284.83122

PM7_Electronic_Energy_ev -65462.84256

PM7_Dipole_Debye 4.68259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 498.22

PM7_COSMO_Volue_cubic_ang 585.63

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.9048968198552747

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

SMILES c1c(c(cc(c1OC)OC)OC)c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3

InChI_3D 1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23+,25-/m1/s1

AuxInfo 1/0/N:22,21,23,24,1,3,2,25,13,4,14,9,7,10,6,8,19,5,15,17,11,16,18,12,20,33,26,31,29,30,32,36,35,37,38,27,34,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;;s4d13;s5s14;;s16;s16;s17;s18;;;;;s19;d15;s6s13;s19s20;s11;s16;s17;s18;s25;s8s20;s7s21;s9s22;s10s23;s12s24;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0759,-.5106,0;0,1.0057,0;4.3352,-1.5059,0;6.0791,-1.5158,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;6.9415,.9896,0;3.463,-3.0023,0;6.9412,-3.0181,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9418,-.0104,0;3.4671,-2.0024,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5108,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;6.4415,.9895,0;7.4415,.9897,0;6.9414,1.4896,0;3.963,-3.0044,0;2.963,-3.0003,0;3.4609,-3.5023,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI187160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.sdf

Formula	C₂₅H₂₈O₁₃
MW	536.49
InChIKey	AMUAOTIJXYEFIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.47
logP	0.3787
PSA	186.74
MR	130.056
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.10968
PM7_Total_Energy_ev	-7284.83122
PM7_Electronic_Energy_ev	-65462.84256
PM7_Dipole_Debye	4.68259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	498.22
PM7_COSMO_Volue_cubic_ang	585.63
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.9048968198552747
OPENEYE_Name	5-hydroxy-6-methoxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(c(cc(c1OC)OC)OC)c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3
InChI_3D	1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23+,25-/m1/s1
AuxInfo	1/0/N:22,21,23,24,1,3,2,25,13,4,14,9,7,10,6,8,19,5,15,17,11,16,18,12,20,33,26,31,29,30,32,36,35,37,38,27,34,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2;d3s4;s3d7;d5;d8s11;;s4d13;s5s14;;s16;s16;s17;s18;;;;;s19;d15;s6s13;s19s20;s11;s16;s17;s18;s25;s8s20;s7s21;s9s22;s10s23;s12s24;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0759,-.5106,0;0,1.0057,0;4.3352,-1.5059,0;6.0791,-1.5158,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;6.9415,.9896,0;3.463,-3.0023,0;6.9412,-3.0181,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9418,-.0104,0;3.4671,-2.0024,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5108,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;6.4415,.9895,0;7.4415,.9897,0;6.9414,1.4896,0;3.963,-3.0044,0;2.963,-3.0003,0;3.4609,-3.5023,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI187160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187160_s0.sdf