CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184917_s0 (99604)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey FUCSPAVAKNCMBN-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 -0.34

logP 0.0757

PSA 197.74

MR 125.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.79468

PM7_Total_Energy_ev -7135.23598

PM7_Electronic_Energy_ev -63570.75733

PM7_Dipole_Debye 5.63247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 477.31

PM7_COSMO_Volue_cubic_ang 561.2

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.306465499485067

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-6-[(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(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)c(c(o3)c2ccc(c(c2)OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:21,22,23,1,2,3,4,24,5,8,9,7,10,19,6,17,11,14,16,18,13,12,15,20,33,28,31,29,25,30,32,35,36,37,26,27,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s8;s11;s16;s17;s18;s24;s12s20;s9s21;s10s22;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;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;7.8206,1.4931,0;-1.732,1.0005,0;4.3381,-1.5059,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;6.9485,3.0016,0;.8675,-1.4978,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.1304,-3.2078,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.0831,-2.1921,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;6.9475,3.5016,0;1.3004,-1.748,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.6225,-3.1193,0;-4.7698,-.1048,0;

Duplicates ChEBI184917_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	FUCSPAVAKNCMBN-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	-0.34
logP	0.0757
PSA	197.74
MR	125.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.79468
PM7_Total_Energy_ev	-7135.23598
PM7_Electronic_Energy_ev	-63570.75733
PM7_Dipole_Debye	5.63247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	477.31
PM7_COSMO_Volue_cubic_ang	561.2
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.306465499485067
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-6-[(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(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)c(c(o3)c2ccc(c(c2)OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3
InChI_3D	1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20+,24+/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,24,5,8,9,7,10,19,6,17,11,14,16,18,13,12,15,20,33,28,31,29,25,30,32,35,36,37,26,27,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s8;s11;s16;s17;s18;s24;s12s20;s9s21;s10s22;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;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;7.8206,1.4931,0;-1.732,1.0005,0;4.3381,-1.5059,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;6.9485,3.0016,0;.8675,-1.4978,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.1304,-3.2078,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.0831,-2.1921,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;6.9475,3.5016,0;1.3004,-1.748,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.6225,-3.1193,0;-4.7698,-.1048,0;
Duplicates	ChEBI184917_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184917_s0.sdf