CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186114_s0 (100674)

Formula C₂₅H₂₈O₁₃

MW 536.49

InChIKey XLAIEMDZJHCSTR-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 0.41

logP 0.3787

PSA 186.74

MR 130.056

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.97139

PM7_Total_Energy_ev -7284.45968

PM7_Electronic_Energy_ev -67161.79078

PM7_Dipole_Debye 4.29232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 479.66

PM7_COSMO_Volue_cubic_ang 589.73

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.959719706433479

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2oc3cc(OC)c(c(c3c(=O)c2OC)O)OC)[C@H]([C@H]([C@H]1O)O)O

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

InChI_3D 1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15-,17+,20+,21+,25-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,25,5,8,9,7,10,19,6,17,11,14,16,18,13,12,15,20,33,31,29,26,30,32,35,36,37,38,27,34,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s7s13;s19s20;s11;s16;s17;s18;s25;s9s20;s8s21;s10s22;s12s23;s15s24;s1;s2;s3;s4;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:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8966,-1.3428,0;8.8828,-1.1768,0;7.2553,-.5755,0;9.2311,-.2339,0;7.6036,.3674,0;7.5968,4.3751,0;-1.732,1.0005,0;-.8639,-1.5013,0;4.3381,-1.5059,0;10.3677,1.0968,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.5933,.543,0;.8675,-1.4978,0;6.3777,-2.212,0;8.871,-2.9267,0;6.3912,-.0722,0;11.0172,1.8572,0;7.6045,1.3674,0;7.5989,3.3751,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;.8678,2.0138,0;8.0649,-1.8137,0;9.3747,-1.2665,0;6.9328,-.9576,0;9.6624,-.4868,0;7.1115,.4556,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;10.7479,.7721,0;9.9875,1.4215,0;1.3004,-1.748,0;6.3758,-2.712,0;9.3023,-3.1797,0;5.9572,-.3205,0;11.5088,1.7661,0;

Duplicates ChEBI186114_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.sdf

Formula	C₂₅H₂₈O₁₃
MW	536.49
InChIKey	XLAIEMDZJHCSTR-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	0.41
logP	0.3787
PSA	186.74
MR	130.056
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.97139
PM7_Total_Energy_ev	-7284.45968
PM7_Electronic_Energy_ev	-67161.79078
PM7_Dipole_Debye	4.29232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	479.66
PM7_COSMO_Volue_cubic_ang	589.73
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.959719706433479
OPENEYE_Name	5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2oc3cc(OC)c(c(c3c(=O)c2OC)O)OC)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3
InChI_3D	1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15-,17+,20+,21+,25-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,25,5,8,9,7,10,19,6,17,11,14,16,18,13,12,15,20,33,31,29,26,30,32,35,36,37,38,27,34,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s7s13;s19s20;s11;s16;s17;s18;s25;s9s20;s8s21;s10s22;s12s23;s15s24;s1;s2;s3;s4;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:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8966,-1.3428,0;8.8828,-1.1768,0;7.2553,-.5755,0;9.2311,-.2339,0;7.6036,.3674,0;7.5968,4.3751,0;-1.732,1.0005,0;-.8639,-1.5013,0;4.3381,-1.5059,0;10.3677,1.0968,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.5933,.543,0;.8675,-1.4978,0;6.3777,-2.212,0;8.871,-2.9267,0;6.3912,-.0722,0;11.0172,1.8572,0;7.6045,1.3674,0;7.5989,3.3751,0;-.8675,1.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;.8678,2.0138,0;8.0649,-1.8137,0;9.3747,-1.2665,0;6.9328,-.9576,0;9.6624,-.4868,0;7.1115,.4556,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;10.7479,.7721,0;9.9875,1.4215,0;1.3004,-1.748,0;6.3758,-2.712,0;9.3023,-3.1797,0;5.9572,-.3205,0;11.5088,1.7661,0;
Duplicates	ChEBI186114_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186114_s0.sdf