CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191469_s0 (105271)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey ZSAJLBLZRADOLX-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 -0.11

logP 0.0757

PSA 197.74

MR 125.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.49944

PM7_Total_Energy_ev -7135.14393

PM7_Electronic_Energy_ev -62322.20938

PM7_Dipole_Debye 4.74991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 481.78

PM7_COSMO_Volue_cubic_ang 559.76

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.4017516253555464

OPENEYE_Name 5,7-dihydroxy-6,8-dimethoxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:21,23,22,1,2,3,13,24,4,15,7,14,8,19,5,17,9,16,18,11,6,12,10,20,33,25,31,28,30,32,29,35,37,36,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;s16;s16;s17;s18;;;;s19;d15;s6s14;s19s20;s9;s11;s16;s17;s18;s24;s7s20;s8s21;s10s22;s12s23;s1;s2;s3;s13;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;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,-.0025,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;10.0912,3.6006,0;9.3315,2.9502,0;1.3004,-1.748,0;-1.9504,1.6249,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;

Duplicates ChEBI191469_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	ZSAJLBLZRADOLX-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	-0.11
logP	0.0757
PSA	197.74
MR	125.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.49944
PM7_Total_Energy_ev	-7135.14393
PM7_Electronic_Energy_ev	-62322.20938
PM7_Dipole_Debye	4.74991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	481.78
PM7_COSMO_Volue_cubic_ang	559.76
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.4017516253555464
OPENEYE_Name	5,7-dihydroxy-6,8-dimethoxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3
InChI_3D	1S/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3/t14-,16-,18+,19+,24-/m1/s1
AuxInfo	1/0/N:21,23,22,1,2,3,13,24,4,15,7,14,8,19,5,17,9,16,18,11,6,12,10,20,33,25,31,28,30,32,29,35,37,36,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;s16;s16;s17;s18;;;;s19;d15;s6s14;s19s20;s9;s11;s16;s17;s18;s24;s7s20;s8s21;s10s22;s12s23;s1;s2;s3;s13;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;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,-.0025,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;10.0912,3.6006,0;9.3315,2.9502,0;1.3004,-1.748,0;-1.9504,1.6249,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;
Duplicates	ChEBI191469_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191469_s0.sdf