CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193100 (106527)

Formula C₂₃H₂₃O₁₂

MW 491.43

InChIKey PXUQTDZNOHRWLI-QVYAIBDINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.64

logP 0.1235

PSA 195.6

MR 118.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.36771

PM7_Total_Energy_ev -6677.04263

PM7_Electronic_Energy_ev -58509.88322

PM7_Dipole_Debye 23.41756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.257

PM7_LUMO_Energy_ev 0.924

PM7_COSMO_Area_square_ang 443.48

PM7_COSMO_Volue_cubic_ang 519.24

PM7_Electron_Affinity_ev -0.924

PM7_Ionization_Energy_ev 4.257

PM7_Energy_Gap_ev 5.181

PM7_Global_Hardness_ev 2.5905

PM7_Global_Softness_ev 0.3860258637328701

PM7_Chemical_Potential_ev -1.6665

PM7_Electronigativity_ev 1.6665

PM7_Back_Donation_Energy_ev -0.647625

PM7_Electrophilicity_ev 0.5360398089171975

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

SMILES c1c(cc(c(c1OC)O)OC)c2c(cc3c(cc(cc3[o+]2)[O-])[O-])OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3[O]=C2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p-1/fC23H23O12/h27H/q-1

InChI_3D 1S/C23H25O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-30H,8H2,1-2H3/t17-,19+,20+,21-,23-/m1/s1

AuxInfo 1/2/N:21,22,1,2,3,4,13,23,5,7,6,8,9,10,11,15,19,12,17,16,18,14,20,32,24,25,28,30,29,31,33,34,27,35,26/E:(1,2)(3,4)(14,15)(31,32)/F:m/E:m/CRV:26-1,33+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCO-O-OO+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;d4s6;s1;d2;d10s11;s6;s5;d13s14;;s16;s16;s17;s18;;;s19;s7;s8;s19s20;s9d14;s12;s16;s17;s18;s23;s10s21;s11s22;s15s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;4.3488,4.5014,0;7.8117,1.4882,0;7.1035,-.7814,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3281,-1.3321,0;2.6052,1.5109,0;6.9552,3.0005,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;7.7543,-.0222,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.7359,0;7.4831,-1.1069,0;6.7239,-.456,0;6.9563,3.5005,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;8.2458,-.1142,0;

Duplicates ChEBI193100

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.sdf

Formula	C₂₃H₂₃O₁₂
MW	491.43
InChIKey	PXUQTDZNOHRWLI-QVYAIBDINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.64
logP	0.1235
PSA	195.6
MR	118.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.36771
PM7_Total_Energy_ev	-6677.04263
PM7_Electronic_Energy_ev	-58509.88322
PM7_Dipole_Debye	23.41756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.257
PM7_LUMO_Energy_ev	0.924
PM7_COSMO_Area_square_ang	443.48
PM7_COSMO_Volue_cubic_ang	519.24
PM7_Electron_Affinity_ev	-0.924
PM7_Ionization_Energy_ev	4.257
PM7_Energy_Gap_ev	5.181
PM7_Global_Hardness_ev	2.5905
PM7_Global_Softness_ev	0.3860258637328701
PM7_Chemical_Potential_ev	-1.6665
PM7_Electronigativity_ev	1.6665
PM7_Back_Donation_Energy_ev	-0.647625
PM7_Electrophilicity_ev	0.5360398089171975
OPENEYE_Name	2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-5,7-diolate
SMILES	c1c(cc(c(c1OC)O)OC)c2c(cc3c(cc(cc3[o+]2)[O-])[O-])OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3[O]=C2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p-1/fC23H23O12/h27H/q-1
InChI_3D	1S/C23H25O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-30H,8H2,1-2H3/t17-,19+,20+,21-,23-/m1/s1
AuxInfo	1/2/N:21,22,1,2,3,4,13,23,5,7,6,8,9,10,11,15,19,12,17,16,18,14,20,32,24,25,28,30,29,31,33,34,27,35,26/E:(1,2)(3,4)(14,15)(31,32)/F:m/E:m/CRV:26-1,33+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCO-O-OO+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;d4s6;s1;d2;d10s11;s6;s5;d13s14;;s16;s16;s17;s18;;;s19;s7;s8;s19s20;s9d14;s12;s16;s17;s18;s23;s10s21;s11s22;s15s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;4.3488,4.5014,0;7.8117,1.4882,0;7.1035,-.7814,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3281,-1.3321,0;2.6052,1.5109,0;6.9552,3.0005,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;7.7543,-.0222,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.7359,0;7.4831,-1.1069,0;6.7239,-.456,0;6.9563,3.5005,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;8.2458,-.1142,0;
Duplicates	ChEBI193100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193100.sdf