CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186188_s0 (100736)

Formula C₂₁H₂₄O₈

MW 404.42

InChIKey AAHNTCWRJBNODQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.6372

PSA 128.84

MR 101.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.60787

PM7_Total_Energy_ev -5265.1382

PM7_Electronic_Energy_ev -42814.7932

PM7_Dipole_Debye 1.58697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 399.53

PM7_COSMO_Volue_cubic_ang 456.21

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.2403135972176216

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

SMILES c1ccc(cc1)C2CCc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CCc3c(c2)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-8-14(23)13-6-7-15(28-16(13)9-12)11-4-2-1-3-5-11/h1-5,8-9,15,17-26H,6-7,10H2

InChI_3D 1S/C21H24O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-8-14(23)13-6-7-15(28-16(13)9-12)11-4-2-1-3-5-11/h1-5,8-9,15,17-26H,6-7,10H2/t15-,17+,18+,19-,20-,21+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,13,14,7,6,21,8,11,9,12,15,10,19,17,16,18,20,28,24,26,25,27,29,22,23/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s9;s13;s8s14;;s16;s16;s17;s18;s19;s10s15;s19s20;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-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;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-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;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI186188_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.sdf

Formula	C₂₁H₂₄O₈
MW	404.42
InChIKey	AAHNTCWRJBNODQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.6372
PSA	128.84
MR	101.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.60787
PM7_Total_Energy_ev	-5265.1382
PM7_Electronic_Energy_ev	-42814.7932
PM7_Dipole_Debye	1.58697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	399.53
PM7_COSMO_Volue_cubic_ang	456.21
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.2403135972176216
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{S})-5-hydroxy-2-phenyl-chroman-7-yl]oxy-tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)C2CCc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CCc3c(c2)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-8-14(23)13-6-7-15(28-16(13)9-12)11-4-2-1-3-5-11/h1-5,8-9,15,17-26H,6-7,10H2
InChI_3D	1S/C21H24O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-8-14(23)13-6-7-15(28-16(13)9-12)11-4-2-1-3-5-11/h1-5,8-9,15,17-26H,6-7,10H2/t15-,17+,18+,19-,20-,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,13,14,7,6,21,8,11,9,12,15,10,19,17,16,18,20,28,24,26,25,27,29,22,23/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s9;s13;s8s14;;s16;s16;s17;s18;s19;s10s15;s19s20;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-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;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-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;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI186188_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186188_s0.sdf