CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9499 (4333)

Formula C₁₇H₂₄O₆

MW 324.37

InChIKey CLPRBVIHHFLWQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.9494

PSA 93.06

MR 81.6886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.56566

PM7_Total_Energy_ev -4184.03623

PM7_Electronic_Energy_ev -34322.10455

PM7_Dipole_Debye 6.27256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 308.83

PM7_COSMO_Volue_cubic_ang 388.65

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 10.243

PM7_Global_Hardness_ev 5.1215

PM7_Global_Softness_ev 0.19525529629991215

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -1.280375

PM7_Electrophilicity_ev 2.73667189788148

OPENEYE_Name [(3~{a}~{S},6~{R},6~{a}~{R},9~{S},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-6-(hydroxymethyl)-9~{a}-methyl-3-methylene-2-oxo-3~{a},4,5,6,7,8,9,9~{b}-octahydroazuleno[8,7-b]furan-9-yl] acetate

SMILES C1(=C)C(=O)OC2C1CCC(C3(C2(C(CC3)OC(=O)C)C)O)CO

Canonical_SMILES OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CC[C@@H]3OC(=O)C)C)OC(=O)C2=C

InChI 1/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3

InChI_3D 1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1

AuxInfo 1/0/N:3,15,16,6,5,7,8,17,1,4,10,9,12,11,2,13,14,22,19,18,21,23,20/rA:47cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;;s7;s1s5;s6;s9;s7;s11s12;s8s10s13;s4;s13;s10;d2;d4;s2s11;s14;s17;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;.8111,-4.7736,0;-.9097,-.4394,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.0708,-3.0611,0;.5121,-2.2129,0;1.1461,-1.4195,0;1.1756,-5.7048,0;.0783,-1.3119,0;1.294,1.2761,0;-2.7958,-3.4321,0;-.1776,-4.6236,0;-1.0396,-3.064,0;1.4112,-2.3837,0;1.5101,2.2524,0;1.4353,-3.9923,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.2555,-1.9091,0;1.4159,-.4298,0;-.2491,-2.653,0;.6268,-3.291,0;.71,-5.887,0;1.6412,-5.5225,0;1.3579,-6.1704,0;.5288,-1.095,0;-.3722,-1.5288,0;-.1386,-.8614,0;.8058,1.3841,0;1.7822,1.168,0;1.0599,-2.7396,0;1.1413,2.5901,0;

Duplicates ChEBI9499

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.sdf

Formula	C₁₇H₂₄O₆
MW	324.37
InChIKey	CLPRBVIHHFLWQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.9494
PSA	93.06
MR	81.6886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.56566
PM7_Total_Energy_ev	-4184.03623
PM7_Electronic_Energy_ev	-34322.10455
PM7_Dipole_Debye	6.27256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	308.83
PM7_COSMO_Volue_cubic_ang	388.65
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	10.243
PM7_Global_Hardness_ev	5.1215
PM7_Global_Softness_ev	0.19525529629991215
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-1.280375
PM7_Electrophilicity_ev	2.73667189788148
OPENEYE_Name	[(3~{a}~{S},6~{R},6~{a}~{R},9~{S},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-6-(hydroxymethyl)-9~{a}-methyl-3-methylene-2-oxo-3~{a},4,5,6,7,8,9,9~{b}-octahydroazuleno[8,7-b]furan-9-yl] acetate
SMILES	C1(=C)C(=O)OC2C1CCC(C3(C2(C(CC3)OC(=O)C)C)O)CO
Canonical_SMILES	OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CC[C@@H]3OC(=O)C)C)OC(=O)C2=C
InChI	1/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3
InChI_3D	1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1
AuxInfo	1/0/N:3,15,16,6,5,7,8,17,1,4,10,9,12,11,2,13,14,22,19,18,21,23,20/rA:47cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;;s7;s1s5;s6;s9;s7;s11s12;s8s10s13;s4;s13;s10;d2;d4;s2s11;s14;s17;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;.8111,-4.7736,0;-.9097,-.4394,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.0708,-3.0611,0;.5121,-2.2129,0;1.1461,-1.4195,0;1.1756,-5.7048,0;.0783,-1.3119,0;1.294,1.2761,0;-2.7958,-3.4321,0;-.1776,-4.6236,0;-1.0396,-3.064,0;1.4112,-2.3837,0;1.5101,2.2524,0;1.4353,-3.9923,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.2555,-1.9091,0;1.4159,-.4298,0;-.2491,-2.653,0;.6268,-3.291,0;.71,-5.887,0;1.6412,-5.5225,0;1.3579,-6.1704,0;.5288,-1.095,0;-.3722,-1.5288,0;-.1386,-.8614,0;.8058,1.3841,0;1.7822,1.168,0;1.0599,-2.7396,0;1.1413,2.5901,0;
Duplicates	ChEBI9499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9499.sdf