CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192963_s0 (106446)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey LTDLFQZRSXJVAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.03

logP -0.9808

PSA 189.53

MR 106.456

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.53743

PM7_Total_Energy_ev -6151.05407

PM7_Electronic_Energy_ev -51610.27244

PM7_Dipole_Debye 2.98564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 404.99

PM7_COSMO_Volue_cubic_ang 494.1

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 2.7085381672900373

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

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)[C@H]2Oc3cc(O)cc(c3C[C@@H]2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-5,13,16-29H,6-7H2

InChI_3D 1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19-,20+,21+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,13,21,6,11,7,12,10,15,9,8,19,17,16,18,14,20,31,25,26,24,27,29,28,30,22,32,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s10;s11;s12;s15;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.3331,7.0274,0;4.1948,7.5348,0;3.3359,6.0274,0;5.0682,7.0372,0;4.2092,5.5297,0;6.7944,6.7498,0;2.6052,1.5109,0;5.0798,6.0321,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;1.6111,6.7155,0;3.0598,8.8668,0;2.9982,5.0861,0;7.7809,6.5856,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.159,7.4961,0;4.5137,7.92,0;2.8431,6.1124,0;5.2356,7.5083,0;3.8892,5.1455,0;6.8765,7.243,0;6.7123,6.2566,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;1.2879,7.097,0;3.2273,9.338,0;2.5062,4.997,0;8.0986,6.9717,0;

Duplicates ChEBI192963_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	LTDLFQZRSXJVAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.03
logP	-0.9808
PSA	189.53
MR	106.456
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.53743
PM7_Total_Energy_ev	-6151.05407
PM7_Electronic_Energy_ev	-51610.27244
PM7_Dipole_Debye	2.98564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	404.99
PM7_COSMO_Volue_cubic_ang	494.1
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	2.7085381672900373
OPENEYE_Name	(2~{R},3~{S})-2-[3-hydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)[C@H]2Oc3cc(O)cc(c3C[C@@H]2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-5,13,16-29H,6-7H2
InChI_3D	1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19-,20+,21+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,13,21,6,11,7,12,10,15,9,8,19,17,16,18,14,20,31,25,26,24,27,29,28,30,22,32,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s10;s11;s12;s15;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.3331,7.0274,0;4.1948,7.5348,0;3.3359,6.0274,0;5.0682,7.0372,0;4.2092,5.5297,0;6.7944,6.7498,0;2.6052,1.5109,0;5.0798,6.0321,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;1.6111,6.7155,0;3.0598,8.8668,0;2.9982,5.0861,0;7.7809,6.5856,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.159,7.4961,0;4.5137,7.92,0;2.8431,6.1124,0;5.2356,7.5083,0;3.8892,5.1455,0;6.8765,7.243,0;6.7123,6.2566,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;1.2879,7.097,0;3.2273,9.338,0;2.5062,4.997,0;8.0986,6.9717,0;
Duplicates	ChEBI192963_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192963_s0.sdf