CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9380 (4260)

Formula C₁₇H₂₄O₉

MW 372.37

InChIKey QJVXKWHHAMZTBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP -1.112

PSA 138.07

MR 89.631

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.9341

PM7_Total_Energy_ev -5067.90111

PM7_Electronic_Energy_ev -39775.4424

PM7_Dipole_Debye 8.16254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 369.63

PM7_COSMO_Volue_cubic_ang 424.14

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.8824884749708963

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO

Canonical_SMILES OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3

InChI_3D 1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

AuxInfo 1/0/N:14,15,8,7,16,1,2,17,3,4,5,12,10,9,11,6,13,22,23,20,19,21,25,26,18,24/E:(1,2)(6,7)(10,11)(23,24)/rA:50cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s9;s9;s10;s11;;;s8;s12;s12s13;s9;s10;s11;s16;s17;s6s13;s4s14;s5s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1454,.1361,0;2.2627,5.2597,0;6.4966,4.23,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;7.4821,4.3998,0;-1.8182,4.0831,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;4.1574,1.6289,0;3.7159,4.1915,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5287,.4571,0;2.7621,-.1849,0;3.4664,-.2473,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;6.4117,4.7228,0;6.5815,3.7373,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;7.6549,4.869,0;-2.311,4.168,0;

Duplicates ChEBI9380;ChEBI182936_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.sdf

Formula	C₁₇H₂₄O₉
MW	372.37
InChIKey	QJVXKWHHAMZTBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	-1.112
PSA	138.07
MR	89.631
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.9341
PM7_Total_Energy_ev	-5067.90111
PM7_Electronic_Energy_ev	-39775.4424
PM7_Dipole_Debye	8.16254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	369.63
PM7_COSMO_Volue_cubic_ang	424.14
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.8824884749708963
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
Canonical_SMILES	OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3
InChI_3D	1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1
AuxInfo	1/0/N:14,15,8,7,16,1,2,17,3,4,5,12,10,9,11,6,13,22,23,20,19,21,25,26,18,24/E:(1,2)(6,7)(10,11)(23,24)/rA:50cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s9;s9;s10;s11;;;s8;s12;s12s13;s9;s10;s11;s16;s17;s6s13;s4s14;s5s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1454,.1361,0;2.2627,5.2597,0;6.4966,4.23,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;7.4821,4.3998,0;-1.8182,4.0831,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;4.1574,1.6289,0;3.7159,4.1915,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5287,.4571,0;2.7621,-.1849,0;3.4664,-.2473,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;6.4117,4.7228,0;6.5815,3.7373,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;7.6549,4.869,0;-2.311,4.168,0;
Duplicates	ChEBI9380;ChEBI182936_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9380.sdf