CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184915_s0 (99603)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey WFTGLRVDKFXNSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.68

logP 0.0757

PSA 197.74

MR 125.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.94441

PM7_Total_Energy_ev -7134.86467

PM7_Electronic_Energy_ev -64931.87676

PM7_Dipole_Debye 5.23339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 473.59

PM7_COSMO_Volue_cubic_ang 563.53

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.310476708074534

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)c(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O13/c1-32-12-6-9(4-5-10(12)26)20-23(34-3)17(29)15-13(35-20)7-11(27)21(33-2)22(15)37-24-19(31)18(30)16(28)14(8-25)36-24/h4-7,14,16,18-19,24-28,30-31H,8H2,1-3H3

InChI_3D 1S/C24H26O13/c1-32-12-6-9(4-5-10(12)26)20-23(34-3)17(29)15-13(35-20)7-11(27)21(33-2)22(15)37-24-19(31)18(30)16(28)14(8-25)36-24/h4-7,14,16,18-19,24-28,30-31H,8H2,1-3H3/t14-,16-,18+,19+,24+/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,24,5,8,10,9,7,19,6,17,14,16,18,13,12,11,15,20,33,28,29,31,25,30,32,35,36,37,26,27,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s8;s10;s16;s17;s18;s24;s11s20;s9s21;s12s22;s15s23;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;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;1.7374,1.0057,0;6.0835,2.4998,0;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;3.7152,-4.2343,0;3.0773,-5.0044,0;3.3727,-3.2948,0;2.0867,-4.8332,0;2.3822,-3.1236,0;7.8206,1.4931,0;-.8639,-1.5013,0;4.9866,-1.8826,0;.3656,-5.1498,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.7342,-3.892,0;6.9485,3.0016,0;-.8675,1.5031,0;5.2286,-3.3556,0;4.5975,-5.8713,0;3.3684,-1.5448,0;-.6179,-5.3307,0;.8671,-2.2478,0;6.9541,.9939,0;-.8653,-.5013,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;4.0383,-4.6159,0;2.9083,-5.475,0;3.865,-3.2072,0;2.0894,-5.3332,0;2.5525,-2.6535,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4866,-1.8813,0;5.4866,-1.884,0;4.9853,-2.3826,0;.456,-5.6415,0;.2752,-4.658,0;6.9475,3.5016,0;-1.2998,1.2518,0;5.6622,-3.6045,0;4.6001,-6.3713,0;3.8008,-1.2937,0;-.7855,-5.8018,0;

Duplicates ChEBI184915_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	WFTGLRVDKFXNSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.68
logP	0.0757
PSA	197.74
MR	125.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.94441
PM7_Total_Energy_ev	-7134.86467
PM7_Electronic_Energy_ev	-64931.87676
PM7_Dipole_Debye	5.23339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	473.59
PM7_COSMO_Volue_cubic_ang	563.53
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.310476708074534
OPENEYE_Name	7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6-dimethoxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)c(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O13/c1-32-12-6-9(4-5-10(12)26)20-23(34-3)17(29)15-13(35-20)7-11(27)21(33-2)22(15)37-24-19(31)18(30)16(28)14(8-25)36-24/h4-7,14,16,18-19,24-28,30-31H,8H2,1-3H3
InChI_3D	1S/C24H26O13/c1-32-12-6-9(4-5-10(12)26)20-23(34-3)17(29)15-13(35-20)7-11(27)21(33-2)22(15)37-24-19(31)18(30)16(28)14(8-25)36-24/h4-7,14,16,18-19,24-28,30-31H,8H2,1-3H3/t14-,16-,18+,19+,24+/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,24,5,8,10,9,7,19,6,17,14,16,18,13,12,11,15,20,33,28,29,31,25,30,32,35,36,37,26,27,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s8;s10;s16;s17;s18;s24;s11s20;s9s21;s12s22;s15s23;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;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;1.7374,1.0057,0;6.0835,2.4998,0;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;3.7152,-4.2343,0;3.0773,-5.0044,0;3.3727,-3.2948,0;2.0867,-4.8332,0;2.3822,-3.1236,0;7.8206,1.4931,0;-.8639,-1.5013,0;4.9866,-1.8826,0;.3656,-5.1498,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.7342,-3.892,0;6.9485,3.0016,0;-.8675,1.5031,0;5.2286,-3.3556,0;4.5975,-5.8713,0;3.3684,-1.5448,0;-.6179,-5.3307,0;.8671,-2.2478,0;6.9541,.9939,0;-.8653,-.5013,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;4.0383,-4.6159,0;2.9083,-5.475,0;3.865,-3.2072,0;2.0894,-5.3332,0;2.5525,-2.6535,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4866,-1.8813,0;5.4866,-1.884,0;4.9853,-2.3826,0;.456,-5.6415,0;.2752,-4.658,0;6.9475,3.5016,0;-1.2998,1.2518,0;5.6622,-3.6045,0;4.6001,-6.3713,0;3.8008,-1.2937,0;-.7855,-5.8018,0;
Duplicates	ChEBI184915_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184915_s0.sdf