CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181035_s0_t1 (96751)

Formula C₁₂H₁₉O₅

MW 243.28

InChIKey MDWLBUJGVYXSRF-ISZDMMHTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.5017

PSA 83.83

MR 63.5426

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.43414

PM7_Total_Energy_ev -3209.48226

PM7_Electronic_Energy_ev -19916.0803

PM7_Dipole_Debye 17.23764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.899

PM7_LUMO_Energy_ev 4.219

PM7_COSMO_Area_square_ang 289.47

PM7_COSMO_Volue_cubic_ang 311.23

PM7_Electron_Affinity_ev -4.219

PM7_Ionization_Energy_ev 4.899

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -0.34

PM7_Electronigativity_ev 0.34

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 0.012678218907655187

OPENEYE_Name (~{Z},8~{R})-8-hydroxy-3-methoxycarbonyl-2-methyl-non-2-enoate

SMILES CC(=C(C(=O)OC)CCCCC(C)O)C(=O)[O-]

Canonical_SMILES COC(=O)/C(=C(C(=O)O)/C)/CCCC[C@H](O)C

InChI 1/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/p-1/fC12H19O5/q-1

InChI_3D 1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/b10-9-/t8-/m1/s1

AuxInfo 1/1/N:5,1,6,8,7,10,9,12,2,11,3,4,16,13,15,14,17/E:(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;;s7;s7;s8;w2s4s9;s5s10;d3;d4;s3;s12;s4s6;s1;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s16;/rC:;0,1,0;-.866,1.5,0;1.7321,1,0;.866,7.5,0;2.5981,-.5,0;.866,3.5,0;.866,4.5,0;.866,2.5,0;.866,5.5,0;.866,1.5,0;.866,6.5,0;-1.7321,1,0;2.5981,1.5,0;-.866,2.5,0;1.866,6.5,0;1.7321,0,0;.5,0,0;0,-.5,0;-.5,0,0;.366,7.5,0;1.366,7.5,0;.866,8,0;2.8481,-.067,0;2.3481,-.933,0;3.0311,-.75,0;.366,3.5,0;1.366,3.5,0;1.366,4.5,0;.366,4.5,0;.366,2.5,0;1.366,2.5,0;1.366,5.5,0;.366,5.5,0;.366,6.5,0;2.116,6.933,0;

Duplicates ChEBI181035_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.sdf

Formula	C₁₂H₁₉O₅
MW	243.28
InChIKey	MDWLBUJGVYXSRF-ISZDMMHTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.5017
PSA	83.83
MR	63.5426
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.43414
PM7_Total_Energy_ev	-3209.48226
PM7_Electronic_Energy_ev	-19916.0803
PM7_Dipole_Debye	17.23764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.899
PM7_LUMO_Energy_ev	4.219
PM7_COSMO_Area_square_ang	289.47
PM7_COSMO_Volue_cubic_ang	311.23
PM7_Electron_Affinity_ev	-4.219
PM7_Ionization_Energy_ev	4.899
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-0.34
PM7_Electronigativity_ev	0.34
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	0.012678218907655187
OPENEYE_Name	(~{Z},8~{R})-8-hydroxy-3-methoxycarbonyl-2-methyl-non-2-enoate
SMILES	CC(=C(C(=O)OC)CCCCC(C)O)C(=O)[O-]
Canonical_SMILES	COC(=O)/C(=C(C(=O)O)/C)/CCCC[C@H](O)C
InChI	1/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/p-1/fC12H19O5/q-1
InChI_3D	1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/b10-9-/t8-/m1/s1
AuxInfo	1/1/N:5,1,6,8,7,10,9,12,2,11,3,4,16,13,15,14,17/E:(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;;s7;s7;s8;w2s4s9;s5s10;d3;d4;s3;s12;s4s6;s1;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s16;/rC:;0,1,0;-.866,1.5,0;1.7321,1,0;.866,7.5,0;2.5981,-.5,0;.866,3.5,0;.866,4.5,0;.866,2.5,0;.866,5.5,0;.866,1.5,0;.866,6.5,0;-1.7321,1,0;2.5981,1.5,0;-.866,2.5,0;1.866,6.5,0;1.7321,0,0;.5,0,0;0,-.5,0;-.5,0,0;.366,7.5,0;1.366,7.5,0;.866,8,0;2.8481,-.067,0;2.3481,-.933,0;3.0311,-.75,0;.366,3.5,0;1.366,3.5,0;1.366,4.5,0;.366,4.5,0;.366,2.5,0;1.366,2.5,0;1.366,5.5,0;.366,5.5,0;.366,6.5,0;2.116,6.933,0;
Duplicates	ChEBI181035_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t1.sdf