CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191418_s0 (105233)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey ZESJTWVSXGZYTD-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 -411.35054

PM7_Total_Energy_ev -6150.75226

PM7_Electronic_Energy_ev -52067.66542

PM7_Dipole_Debye 2.46688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 410.63

PM7_COSMO_Volue_cubic_ang 489.3

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.533884327464367

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

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@H](O)[C@H](O3)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)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2

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

AuxInfo 1/0/N:1,2,3,4,5,13,21,6,11,7,9,10,15,8,12,19,17,16,18,14,20,31,26,24,25,27,29,28,30,22,32,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s11;s15;s16;s17;s18;s21;s12s20;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;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;2.0157,-4.0256,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;5.2002,.2965,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;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;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;5.5207,-.0873,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI191418_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	ZESJTWVSXGZYTD-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	-411.35054
PM7_Total_Energy_ev	-6150.75226
PM7_Electronic_Energy_ev	-52067.66542
PM7_Dipole_Debye	2.46688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	410.63
PM7_COSMO_Volue_cubic_ang	489.3
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.533884327464367
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@H](O)[C@H](O3)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)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2
InChI_3D	1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19-,20+,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,13,21,6,11,7,9,10,15,8,12,19,17,16,18,14,20,31,26,24,25,27,29,28,30,22,32,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s11;s15;s16;s17;s18;s21;s12s20;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;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;2.0157,-4.0256,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;5.2002,.2965,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;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;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;5.5207,-.0873,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI191418_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191418_s0.sdf