CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182737 (97726)

Formula C₁₃H₁₈O₇

MW 286.28

InChIKey YTXIGTCAQNODGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -1.1207

PSA 119.61

MR 67.5762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.33854

PM7_Total_Energy_ev -3906.67356

PM7_Electronic_Energy_ev -26428.30129

PM7_Dipole_Debye 2.96073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 327.02

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.188048623063683

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-hydroxy-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol

SMILES c1c(cc(cc1O)OC2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3

InChI_3D 1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1

AuxInfo 1/0/N:12,1,2,3,13,4,5,6,10,8,7,9,11,19,15,17,16,18,20,14/rA:38cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s9;s4;s10;s10s11;s5;s7;s8;s9;s13;s6s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4778,1.2451,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8616,1.5656,0;4.094,.9247,0;4.7982,.8613,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182737

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.sdf

Formula	C₁₃H₁₈O₇
MW	286.28
InChIKey	YTXIGTCAQNODGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-1.1207
PSA	119.61
MR	67.5762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.33854
PM7_Total_Energy_ev	-3906.67356
PM7_Electronic_Energy_ev	-26428.30129
PM7_Dipole_Debye	2.96073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	327.02
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.188048623063683
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-hydroxy-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(cc1O)OC2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
InChI_3D	1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
AuxInfo	1/0/N:12,1,2,3,13,4,5,6,10,8,7,9,11,19,15,17,16,18,20,14/rA:38cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s9;s4;s10;s10s11;s5;s7;s8;s9;s13;s6s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4778,1.2451,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8616,1.5656,0;4.094,.9247,0;4.7982,.8613,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182737.sdf