CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181276_s0 (96886)

Formula C₁₅H₂₄O₆

MW 300.35

InChIKey MAQMWSUGBCIGLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.4988

PSA 99.38

MR 78.2372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.61076

PM7_Total_Energy_ev -3938.06209

PM7_Electronic_Energy_ev -28368.33605

PM7_Dipole_Debye 2.29956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 327.27

PM7_COSMO_Volue_cubic_ang 365.7

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 2.1815526978618607

OPENEYE_Name (2~{R})-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methyl-phenoxy]-3-methyl-butane-2,3-diol

SMILES c1c(c(c(c(c1OCC(C(C)(C)O)O)C)OC)CO)CO

Canonical_SMILES COc1c(C)c(OC[C@H](C(O)(C)C)O)cc(c1CO)CO

InChI 1/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3

InChI_3D 1S/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,11,12,13,4,2,3,5,14,6,15,16,17,18,19,20,21/E:(2,3)/rA:45cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s4;;;;s2;s3;;s13;s8s9s14;s11;s12;s14;s15;s6s10;s5s13;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;2.7284,-3.0052,0;1.727,-4.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;-2.5981,-.505,0;-3.2531,2.8707,0;.7299,-2.0023,0;.7284,-3.0023,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.7292,-2.5052,0;2.7277,-3.5052,0;3.2284,-3.0059,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2299,-2.0045,0;-2.5974,-1.005,0;-3.6854,2.6194,0;.4805,-1.5689,0;.4778,-3.435,0;

Duplicates ChEBI181276_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.sdf

Formula	C₁₅H₂₄O₆
MW	300.35
InChIKey	MAQMWSUGBCIGLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.4988
PSA	99.38
MR	78.2372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.61076
PM7_Total_Energy_ev	-3938.06209
PM7_Electronic_Energy_ev	-28368.33605
PM7_Dipole_Debye	2.29956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	327.27
PM7_COSMO_Volue_cubic_ang	365.7
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	2.1815526978618607
OPENEYE_Name	(2~{R})-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methyl-phenoxy]-3-methyl-butane-2,3-diol
SMILES	c1c(c(c(c(c1OCC(C(C)(C)O)O)C)OC)CO)CO
Canonical_SMILES	COc1c(C)c(OC[C@H](C(O)(C)C)O)cc(c1CO)CO
InChI	1/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3
InChI_3D	1S/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,11,12,13,4,2,3,5,14,6,15,16,17,18,19,20,21/E:(2,3)/rA:45cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s4;;;;s2;s3;;s13;s8s9s14;s11;s12;s14;s15;s6s10;s5s13;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;2.7284,-3.0052,0;1.727,-4.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;-2.5981,-.505,0;-3.2531,2.8707,0;.7299,-2.0023,0;.7284,-3.0023,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.7292,-2.5052,0;2.7277,-3.5052,0;3.2284,-3.0059,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2299,-2.0045,0;-2.5974,-1.005,0;-3.6854,2.6194,0;.4805,-1.5689,0;.4778,-3.435,0;
Duplicates	ChEBI181276_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181276_s0.sdf