CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192455_s0 (106058)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey WUNUUGOHRCMFOC-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 -418.1777

PM7_Total_Energy_ev -6690.58442

PM7_Electronic_Energy_ev -58185.85258

PM7_Dipole_Debye 3.10036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 439.59

PM7_COSMO_Volue_cubic_ang 541.13

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.1993208199555445

OPENEYE_Name 5,7-dihydroxy-3-methoxy-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(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:21,22,1,2,3,5,4,23,6,11,12,9,10,8,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s11;s12;s16;s17;s18;s23;s9s20;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;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;7.8206,1.4931,0;4.3381,-1.5059,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;-.8675,1.5031,0;.8675,-1.4978,0;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;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;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;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;10.0912,3.6006,0;9.3315,2.9502,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;

Duplicates ChEBI192455_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	WUNUUGOHRCMFOC-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	-418.1777
PM7_Total_Energy_ev	-6690.58442
PM7_Electronic_Energy_ev	-58185.85258
PM7_Dipole_Debye	3.10036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	439.59
PM7_COSMO_Volue_cubic_ang	541.13
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.1993208199555445
OPENEYE_Name	5,7-dihydroxy-3-methoxy-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(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O12/c1-31-13-5-9(3-4-12(13)34-23-20(30)19(29)17(27)15(8-24)35-23)21-22(32-2)18(28)16-11(26)6-10(25)7-14(16)33-21/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-13-5-9(3-4-12(13)34-23-20(30)19(29)17(27)15(8-24)35-23)21-22(32-2)18(28)16-11(26)6-10(25)7-14(16)33-21/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,5,4,23,6,11,12,9,10,8,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s11;s12;s16;s17;s18;s23;s9s20;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;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;7.8206,1.4931,0;4.3381,-1.5059,0;9.7113,3.2754,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;-.8675,1.5031,0;.8675,-1.4978,0;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;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;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;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;10.0912,3.6006,0;9.3315,2.9502,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;
Duplicates	ChEBI192455_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192455_s0.sdf