CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191435_s0 (105244)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey VLFIBROLAXKPQK-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 -414.76919

PM7_Total_Energy_ev -6151.00703

PM7_Electronic_Energy_ev -50046.41976

PM7_Dipole_Debye 2.01035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 424.09

PM7_COSMO_Volue_cubic_ang 491.65

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.3719612342685603

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)O)O)c2ccc(c(c2)O)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)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2

InChI_3D 1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16+,17+,18-,19-,20+,21+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,13,21,6,11,7,9,12,10,15,8,19,17,16,18,14,20,31,24,26,25,27,29,28,30,32,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s12;s15;s16;s17;s18;s21;s11s20;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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;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;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI191435_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	VLFIBROLAXKPQK-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	-414.76919
PM7_Total_Energy_ev	-6151.00703
PM7_Electronic_Energy_ev	-50046.41976
PM7_Dipole_Debye	2.01035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	424.09
PM7_COSMO_Volue_cubic_ang	491.65
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.3719612342685603
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)O)O)c2ccc(c(c2)O)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)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2
InChI_3D	1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16+,17+,18-,19-,20+,21+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,13,21,6,11,7,9,12,10,15,8,19,17,16,18,14,20,31,24,26,25,27,29,28,30,32,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s12;s15;s16;s17;s18;s21;s11s20;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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;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;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI191435_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191435_s0.sdf