CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182603_s0 (97646)

Formula C₁₅H₂₀O₁₀

MW 360.32

InChIKey CXFDTBRNJQYDLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -1.6339

PSA 155.14

MR 80.3817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.93787

PM7_Total_Energy_ev -5064.30435

PM7_Electronic_Energy_ev -36982.3811

PM7_Dipole_Debye 4.71538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 350.42

PM7_COSMO_Volue_cubic_ang 395.53

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 3.338306975505857

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-hydroxy-4,5-dimethoxy-benzoate

SMILES c1c(cc(c(c1O)OC)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H20O10/c1-22-8-4-6(3-7(17)13(8)23-2)14(21)25-15-12(20)11(19)10(18)9(5-16)24-15/h3-4,9-12,15-20H,5H2,1-2H3

InChI_3D 1S/C15H20O10/c1-22-8-4-6(3-7(17)13(8)23-2)14(21)25-15-12(20)11(19)10(18)9(5-16)24-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12+,15+/m1/s1

AuxInfo 1/0/N:13,14,1,2,15,3,4,5,11,9,8,10,6,7,12,22,18,20,19,21,16,23,24,17,25/rA:45cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;;;s11;d7;s11s12;s4;s8;s9;s10;s15;s5s13;s6s14;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5871,6.3623,0;1.3201,7.7413,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-.0174,6.6246,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.2387,5.4249,0;1.9599,6.9727,0;1.2132,2.441,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.1185,6.5365,0;4.0558,6.188,0;3.7614,6.8309,0;.9358,7.4214,0;1.7044,8.0612,0;1.0002,8.1256,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI182603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.sdf

Formula	C₁₅H₂₀O₁₀
MW	360.32
InChIKey	CXFDTBRNJQYDLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-1.6339
PSA	155.14
MR	80.3817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.93787
PM7_Total_Energy_ev	-5064.30435
PM7_Electronic_Energy_ev	-36982.3811
PM7_Dipole_Debye	4.71538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	350.42
PM7_COSMO_Volue_cubic_ang	395.53
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	3.338306975505857
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-hydroxy-4,5-dimethoxy-benzoate
SMILES	c1c(cc(c(c1O)OC)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H20O10/c1-22-8-4-6(3-7(17)13(8)23-2)14(21)25-15-12(20)11(19)10(18)9(5-16)24-15/h3-4,9-12,15-20H,5H2,1-2H3
InChI_3D	1S/C15H20O10/c1-22-8-4-6(3-7(17)13(8)23-2)14(21)25-15-12(20)11(19)10(18)9(5-16)24-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12+,15+/m1/s1
AuxInfo	1/0/N:13,14,1,2,15,3,4,5,11,9,8,10,6,7,12,22,18,20,19,21,16,23,24,17,25/rA:45cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;;;s11;d7;s11s12;s4;s8;s9;s10;s15;s5s13;s6s14;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5871,6.3623,0;1.3201,7.7413,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-.0174,6.6246,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.2387,5.4249,0;1.9599,6.9727,0;1.2132,2.441,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.1185,6.5365,0;4.0558,6.188,0;3.7614,6.8309,0;.9358,7.4214,0;1.7044,8.0612,0;1.0002,8.1256,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI182603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182603_s0.sdf