CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188968_s0 (103245)

Formula C₂₂H₂₄O₉

MW 432.43

InChIKey DAAHQQTYFSSUOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.6603

PSA 127.07

MR 105.288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.27455

PM7_Total_Energy_ev -5682.23705

PM7_Electronic_Energy_ev -46705.23557

PM7_Dipole_Debye 2.67163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 417.21

PM7_COSMO_Volue_cubic_ang 476.08

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.32439723715822

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S})-2-(1,3-benzodioxol-5-yl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C3CCc4ccc(cc4O3)OC5C(C(C(C(O5)CO)O)O)O)OCO2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3)c2ccc3c(c2)OCO3)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2

InChI_3D 1S/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2/t14-,18+,19+,20-,21-,22+/m0/s1

AuxInfo 1/0/N:2,13,1,4,14,3,5,6,22,15,8,7,12,16,9,11,10,20,18,17,19,21,30,28,27,29,23,24,31,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s6d8;s4d6;s8;s13;;s7s14;;s17;s17;s18;s19;s20;s9s15;s10s15;s11s16;s20s21;s17;s18;s19;s22;s12s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s27;s28;s29;s30;/rC:3.1786,2.7153,0;.868,-.4978,0;3.5209,3.6609,0;;4.8076,2.1147,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;4.513,3.8257,0;5.1572,3.0516,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0264,4.43,0;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;5.0503,4.6774,0;6.0925,3.425,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;2.6861,2.629,0;.8677,-.9978,0;3.2011,4.0452,0;-.4327,-.2506,0;5.1272,1.7302,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;6.0979,4.9248,0;6.526,4.4105,0;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;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI188968_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.sdf

Formula	C₂₂H₂₄O₉
MW	432.43
InChIKey	DAAHQQTYFSSUOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.6603
PSA	127.07
MR	105.288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.27455
PM7_Total_Energy_ev	-5682.23705
PM7_Electronic_Energy_ev	-46705.23557
PM7_Dipole_Debye	2.67163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	417.21
PM7_COSMO_Volue_cubic_ang	476.08
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.32439723715822
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S})-2-(1,3-benzodioxol-5-yl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C3CCc4ccc(cc4O3)OC5C(C(C(C(O5)CO)O)O)O)OCO2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3)c2ccc3c(c2)OCO3)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2
InChI_3D	1S/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2/t14-,18+,19+,20-,21-,22+/m0/s1
AuxInfo	1/0/N:2,13,1,4,14,3,5,6,22,15,8,7,12,16,9,11,10,20,18,17,19,21,30,28,27,29,23,24,31,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s6d8;s4d6;s8;s13;;s7s14;;s17;s17;s18;s19;s20;s9s15;s10s15;s11s16;s20s21;s17;s18;s19;s22;s12s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s27;s28;s29;s30;/rC:3.1786,2.7153,0;.868,-.4978,0;3.5209,3.6609,0;;4.8076,2.1147,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;4.513,3.8257,0;5.1572,3.0516,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;6.0264,4.43,0;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;5.0503,4.6774,0;6.0925,3.425,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;2.6861,2.629,0;.8677,-.9978,0;3.2011,4.0452,0;-.4327,-.2506,0;5.1272,1.7302,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;6.0979,4.9248,0;6.526,4.4105,0;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;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI188968_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188968_s0.sdf