CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188293_s0 (102642)

Formula C₁₈H₂₆O₉

MW 386.4

InChIKey KDZYNPVXUQIVAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP -0.4579

PSA 127.07

MR 94.3612

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.52174

PM7_Total_Energy_ev -5217.47594

PM7_Electronic_Energy_ev -42510.5314

PM7_Dipole_Debye 6.59571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 382.56

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.725195088676671

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

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

Canonical_SMILES COC/C=Cc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3

InChI_3D 1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4-/t13-,14-,15+,16+,18+/m1/s1

AuxInfo 1/0/N:16,14,15,8,7,17,1,2,18,3,4,5,12,10,9,11,6,13,23,21,20,22,27,25,26,19,24/E:(2,3)(7,8)(11,12)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s9;s9;s10;s11;;;;s8;s12;s12s13;s9;s10;s11;s18;s6s13;s4s14;s5s15;s16s17;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;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;8.4676,4.5696,0;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;-1.8182,4.0831,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;7.4821,4.3998,0;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;8.3827,5.0623,0;8.5524,4.0768,0;8.9603,4.6544,0;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;-2.311,4.168,0;

Duplicates ChEBI188293_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.sdf

Formula	C₁₈H₂₆O₉
MW	386.4
InChIKey	KDZYNPVXUQIVAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	-0.4579
PSA	127.07
MR	94.3612
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.52174
PM7_Total_Energy_ev	-5217.47594
PM7_Electronic_Energy_ev	-42510.5314
PM7_Dipole_Debye	6.59571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	382.56
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.725195088676671
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[2,6-dimethoxy-4-[(~{Z})-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCOC
Canonical_SMILES	COC/C=Cc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3
InChI_3D	1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4-/t13-,14-,15+,16+,18+/m1/s1
AuxInfo	1/0/N:16,14,15,8,7,17,1,2,18,3,4,5,12,10,9,11,6,13,23,21,20,22,27,25,26,19,24/E:(2,3)(7,8)(11,12)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s9;s9;s10;s11;;;;s8;s12;s12s13;s9;s10;s11;s18;s6s13;s4s14;s5s15;s16s17;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;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;8.4676,4.5696,0;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;-1.8182,4.0831,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;7.4821,4.3998,0;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;8.3827,5.0623,0;8.5524,4.0768,0;8.9603,4.6544,0;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;-2.311,4.168,0;
Duplicates	ChEBI188293_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188293_s0.sdf