CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191465 (105267)

Formula C₂₄H₂₆O₁₂

MW 506.46

InChIKey GXSXKFFHCFHOBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.14

logP 0.2049

PSA 188.51

MR 123.461

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.26043

PM7_Total_Energy_ev -6840.4463

PM7_Electronic_Energy_ev -57641.97133

PM7_Dipole_Debye 5.0073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 484.01

PM7_COSMO_Volue_cubic_ang 550.3

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.1118153287788215

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)OC)O)COC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3

InChI_3D 1S/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3/t16-,18-,20+,21-,24-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,5,4,24,23,6,8,11,10,12,9,19,7,17,14,16,18,13,15,20,33,29,28,31,25,30,32,34,35,36,26,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;d4s7;s3d8;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;d14;s9s13;s19s20;s10;s11;s16;s17;s18;s24;s12s21;s15s22;s20s23;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0835,2.4998,0;1.7374,1.0057,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.3053,4.6085,0;10.6557,3.6718,0;9.32,4.7791,0;10.0142,2.8979,0;8.6785,4.0052,0;.0012,-1.9973,0;4.3381,-1.5059,0;6.9485,3.0016,0;9.4321,1.2476,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.0223,3.0607,0;6.9541,.9939,0;-.8675,1.5031,0;10.2965,6.3584,0;12.1643,4.5588,0;7.8,5.6464,0;9.0994,.3045,0;.8675,-1.4978,0;4.3408,-.5059,0;7.8135,3.5034,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;10.7971,4.6987,0;10.9798,3.291,0;9.4891,5.2496,0;10.4492,2.6514,0;8.3555,4.3869,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.6976,3.4341,0;7.1994,2.5691,0;9.9036,1.0813,0;8.9605,1.4139,0;7.3874,1.2435,0;-1.2998,1.2518,0;10.7283,6.6106,0;12.5993,4.3123,0;7.7975,6.1464,0;9.4246,-.0753,0;

Duplicates ChEBI191465

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.sdf

Formula	C₂₄H₂₆O₁₂
MW	506.46
InChIKey	GXSXKFFHCFHOBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.14
logP	0.2049
PSA	188.51
MR	123.461
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.26043
PM7_Total_Energy_ev	-6840.4463
PM7_Electronic_Energy_ev	-57641.97133
PM7_Dipole_Debye	5.0073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	484.01
PM7_COSMO_Volue_cubic_ang	550.3
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.1118153287788215
OPENEYE_Name	7-hydroxy-2-[3-hydroxy-4-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]phenyl]-3,5-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)OC)O)COC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3
InChI_3D	1S/C24H26O12/c1-32-14-6-12(26)7-15-17(14)19(29)23(33-2)22(35-15)10-3-4-11(13(27)5-10)9-34-24-21(31)20(30)18(28)16(8-25)36-24/h3-7,16,18,20-21,24-28,30-31H,8-9H2,1-2H3/t16-,18-,20+,21-,24-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,5,4,24,23,6,8,11,10,12,9,19,7,17,14,16,18,13,15,20,33,29,28,31,25,30,32,34,35,36,26,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;d4s7;s3d8;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;d14;s9s13;s19s20;s10;s11;s16;s17;s18;s24;s12s21;s15s22;s20s23;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0835,2.4998,0;1.7374,1.0057,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.3053,4.6085,0;10.6557,3.6718,0;9.32,4.7791,0;10.0142,2.8979,0;8.6785,4.0052,0;.0012,-1.9973,0;4.3381,-1.5059,0;6.9485,3.0016,0;9.4321,1.2476,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.0223,3.0607,0;6.9541,.9939,0;-.8675,1.5031,0;10.2965,6.3584,0;12.1643,4.5588,0;7.8,5.6464,0;9.0994,.3045,0;.8675,-1.4978,0;4.3408,-.5059,0;7.8135,3.5034,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;10.7971,4.6987,0;10.9798,3.291,0;9.4891,5.2496,0;10.4492,2.6514,0;8.3555,4.3869,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.6976,3.4341,0;7.1994,2.5691,0;9.9036,1.0813,0;8.9605,1.4139,0;7.3874,1.2435,0;-1.2998,1.2518,0;10.7283,6.6106,0;12.5993,4.3123,0;7.7975,6.1464,0;9.4246,-.0753,0;
Duplicates	ChEBI191465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191465.sdf