CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184649_s0 (99350)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey OQQYEAPGUGEFDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.64

logP 0.0671

PSA 188.51

MR 119.095

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.83269

PM7_Total_Energy_ev -6690.71072

PM7_Electronic_Energy_ev -57326.12832

PM7_Dipole_Debye 0.46811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 454.66

PM7_COSMO_Volue_cubic_ang 527.52

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.1107986510676384

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-7-[(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(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3

InChI_3D 1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,5,4,23,6,11,9,12,10,8,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,33,25,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s9;s12;s16;s17;s18;s23;s11s20;s10s21;s15s22;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8206,1.4931,0;4.3381,-1.5059,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI184649_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	OQQYEAPGUGEFDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.64
logP	0.0671
PSA	188.51
MR	119.095
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.83269
PM7_Total_Energy_ev	-6690.71072
PM7_Electronic_Energy_ev	-57326.12832
PM7_Dipole_Debye	0.46811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	454.66
PM7_COSMO_Volue_cubic_ang	527.52
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.1107986510676384
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-7-[(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(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,5,4,23,6,11,9,12,10,8,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,33,25,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s9;s12;s16;s17;s18;s23;s11s20;s10s21;s15s22;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8206,1.4931,0;4.3381,-1.5059,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI184649_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184649_s0.sdf