CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181299 (96904)

Formula C₁₇H₂₄O₁₀

MW 388.37

InChIKey YORZZUYHPOREJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.57

logP -2.6698

PSA 158.3

MR 87.0398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.39972

PM7_Total_Energy_ev -5363.92837

PM7_Electronic_Energy_ev -42002.15028

PM7_Dipole_Debye 3.39178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 377.51

PM7_COSMO_Volue_cubic_ang 441.23

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.0007404359905965

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-phenoxy-tetrahydropyran-3,4,5-triol

SMILES c1ccc(cc1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H24O10/c18-7-17(23)8-25-16(14(17)22)24-6-10-11(19)12(20)13(21)15(27-10)26-9-4-2-1-3-5-9/h1-5,10-16,18-23H,6-8H2

InChI_3D 1S/C17H24O10/c18-7-17(23)8-25-16(14(17)22)24-6-10-11(19)12(20)13(21)15(27-10)26-9-4-2-1-3-5-9/h1-5,10-16,18-23H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,16,17,7,6,12,9,8,10,11,13,14,15,25,21,20,22,23,24,27,18,26,19/E:(2,3)(4,5)/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s12;s15;s7s14;s12s13;s8;s9;s10;s11;s15;s17;s6s13;s14s16;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s20;s21;s22;s23;s24;s25;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;

Duplicates ChEBI181299

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.sdf

Formula	C₁₇H₂₄O₁₀
MW	388.37
InChIKey	YORZZUYHPOREJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.57
logP	-2.6698
PSA	158.3
MR	87.0398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.39972
PM7_Total_Energy_ev	-5363.92837
PM7_Electronic_Energy_ev	-42002.15028
PM7_Dipole_Debye	3.39178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	377.51
PM7_COSMO_Volue_cubic_ang	441.23
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.0007404359905965
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-phenoxy-tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H24O10/c18-7-17(23)8-25-16(14(17)22)24-6-10-11(19)12(20)13(21)15(27-10)26-9-4-2-1-3-5-9/h1-5,10-16,18-23H,6-8H2
InChI_3D	1S/C17H24O10/c18-7-17(23)8-25-16(14(17)22)24-6-10-11(19)12(20)13(21)15(27-10)26-9-4-2-1-3-5-9/h1-5,10-16,18-23H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,16,17,7,6,12,9,8,10,11,13,14,15,25,21,20,22,23,24,27,18,26,19/E:(2,3)(4,5)/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s12;s15;s7s14;s12s13;s8;s9;s10;s11;s15;s17;s6s13;s14s16;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s20;s21;s22;s23;s24;s25;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;
Duplicates	ChEBI181299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181299.sdf