CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191458_s0_t1 (105262)

Formula C₁₀H₁₄O₉

MW 278.22

InChIKey PNCDLGYSOOXHPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.91

logP -1.648

PSA 152.98

MR 57.3194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.38649

PM7_Total_Energy_ev -4072.72613

PM7_Electronic_Energy_ev -25246.3423

PM7_Dipole_Debye 5.75077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 268.77

PM7_COSMO_Volue_cubic_ang 289.14

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 2.1623214367356267

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-[(3,4,5-trihydroxy-2-furyl)methoxy]tetrahydropyran-3,4,5-triol

SMILES c1(c(c(oc1O)COC2C(C(C(CO2)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)CO[C@@H]([C@H]1O)OCc1oc(c(c1O)O)O

InChI 1/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3,5,8,10-16H,1-2H2

InChI_3D 1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3,5,8,10-16H,1-2H2/t3-,5-,8+,10-/m1/s1

AuxInfo 1/0/N:4,10,6,5,7,2,1,8,3,9,16,17,15,14,18,11,13,19,12/rA:33cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:s1;d1;;d2;s4;s6;s7;s8;s5;s3;s3s5;s4s9;s1;s2;s6;s7;s8;s9s10;s4;s4;s6;s7;s8;s9;s10;s10;s11;s14;s15;s16;s17;s18;/rC:1.9673,5.9384,0;1.3487,5.1508,0;2.9051,5.5916,0;-.8675,1.5027,0;1.9046,4.3177,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;3.7353,6.149,0;2.8711,4.5918,0;0,2.0104,0;1.6953,6.9008,0;.3494,5.1895,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.7015,6.6479,0;1.2106,7.0236,0;.0829,4.7664,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191458_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.sdf

Formula	C₁₀H₁₄O₉
MW	278.22
InChIKey	PNCDLGYSOOXHPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.91
logP	-1.648
PSA	152.98
MR	57.3194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.38649
PM7_Total_Energy_ev	-4072.72613
PM7_Electronic_Energy_ev	-25246.3423
PM7_Dipole_Debye	5.75077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	268.77
PM7_COSMO_Volue_cubic_ang	289.14
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	2.1623214367356267
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-[(3,4,5-trihydroxy-2-furyl)methoxy]tetrahydropyran-3,4,5-triol
SMILES	c1(c(c(oc1O)COC2C(C(C(CO2)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)CO[C@@H]([C@H]1O)OCc1oc(c(c1O)O)O
InChI	1/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3,5,8,10-16H,1-2H2
InChI_3D	1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3,5,8,10-16H,1-2H2/t3-,5-,8+,10-/m1/s1
AuxInfo	1/0/N:4,10,6,5,7,2,1,8,3,9,16,17,15,14,18,11,13,19,12/rA:33cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:s1;d1;;d2;s4;s6;s7;s8;s5;s3;s3s5;s4s9;s1;s2;s6;s7;s8;s9s10;s4;s4;s6;s7;s8;s9;s10;s10;s11;s14;s15;s16;s17;s18;/rC:1.9673,5.9384,0;1.3487,5.1508,0;2.9051,5.5916,0;-.8675,1.5027,0;1.9046,4.3177,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;3.7353,6.149,0;2.8711,4.5918,0;0,2.0104,0;1.6953,6.9008,0;.3494,5.1895,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.7015,6.6479,0;1.2106,7.0236,0;.0829,4.7664,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191458_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t1.sdf