CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188425_s0 (102751)

Formula C₁₈H₂₄O₈

MW 368.38

InChIKey IOGLJJMZVPETNG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.1153

PSA 133.52

MR 90.3982

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.11191

PM7_Total_Energy_ev -4897.30938

PM7_Electronic_Energy_ev -36489.70618

PM7_Dipole_Debye 3.63584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 383.2

PM7_COSMO_Volue_cubic_ang 430.57

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 2.485392088091354

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-(4-methyl-3-oxo-pentyl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1CCC(=O)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O=C(C(C)C)CCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C18H24O8/c1-9(2)12(19)8-5-10-3-6-11(7-4-10)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h3-4,6-7,9,13-16,18,20-22H,5,8H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H24O8/c1-9(2)12(19)8-5-10-3-6-11(7-4-10)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h3-4,6-7,9,13-16,18,20-22H,5,8H2,1-2H3,(H,23,24)/t13-,14-,15-,16-,18+/m0/s1

AuxInfo 1/1/N:14,15,1,2,16,3,4,17,18,5,6,8,11,10,12,9,7,13,20,24,23,25,19,22,26,21/E:(1,2)(3,4)(6,7)(23,24)/F:14,15,1,2,16,3,4,17,18,5,6,8,11,10,12,9,7,13,20,24,23,25,22,19,26,21/E:(1,2)(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;;s5;s8s16;s8s14s15;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;7.1364,3.4614,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.4159,1.9243,0;8.5447,3.3326,0;5.1654,3.1219,0;6.1509,3.2917,0;7.7761,2.6929,0;-.5734,3.2096,0;7.4821,4.3998,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.0316,1.6044,0;8.8002,2.2442,0;8.7358,1.54,0;8.2248,3.7169,0;8.8646,2.9484,0;8.929,3.6525,0;5.2503,2.6292,0;5.0805,3.6146,0;6.066,3.7844,0;6.2358,2.7989,0;7.3918,2.373,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI188425_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.sdf

Formula	C₁₈H₂₄O₈
MW	368.38
InChIKey	IOGLJJMZVPETNG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.1153
PSA	133.52
MR	90.3982
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.11191
PM7_Total_Energy_ev	-4897.30938
PM7_Electronic_Energy_ev	-36489.70618
PM7_Dipole_Debye	3.63584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	383.2
PM7_COSMO_Volue_cubic_ang	430.57
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	2.485392088091354
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-(4-methyl-3-oxo-pentyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CCC(=O)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O=C(C(C)C)CCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H24O8/c1-9(2)12(19)8-5-10-3-6-11(7-4-10)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h3-4,6-7,9,13-16,18,20-22H,5,8H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H24O8/c1-9(2)12(19)8-5-10-3-6-11(7-4-10)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h3-4,6-7,9,13-16,18,20-22H,5,8H2,1-2H3,(H,23,24)/t13-,14-,15-,16-,18+/m0/s1
AuxInfo	1/1/N:14,15,1,2,16,3,4,17,18,5,6,8,11,10,12,9,7,13,20,24,23,25,19,22,26,21/E:(1,2)(3,4)(6,7)(23,24)/F:14,15,1,2,16,3,4,17,18,5,6,8,11,10,12,9,7,13,20,24,23,25,22,19,26,21/E:(1,2)(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;;s5;s8s16;s8s14s15;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;7.1364,3.4614,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.4159,1.9243,0;8.5447,3.3326,0;5.1654,3.1219,0;6.1509,3.2917,0;7.7761,2.6929,0;-.5734,3.2096,0;7.4821,4.3998,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.0316,1.6044,0;8.8002,2.2442,0;8.7358,1.54,0;8.2248,3.7169,0;8.8646,2.9484,0;8.929,3.6525,0;5.2503,2.6292,0;5.0805,3.6146,0;6.066,3.7844,0;6.2358,2.7989,0;7.3918,2.373,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI188425_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188425_s0.sdf