CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181035_s0_t0 (96750)

Formula C₁₂H₂₀O₅

MW 244.29

InChIKey QSAIBULZNVPLAJ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.3576

PSA 83.83

MR 63.5426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.95773

PM7_Total_Energy_ev -3221.0957

PM7_Electronic_Energy_ev -20107.47776

PM7_Dipole_Debye 3.46994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.523

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 293.32

PM7_COSMO_Volue_cubic_ang 315.33

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 10.523

PM7_Energy_Gap_ev 10.127

PM7_Global_Hardness_ev 5.0635

PM7_Global_Softness_ev 0.19749185346104473

PM7_Chemical_Potential_ev -5.4595

PM7_Electronigativity_ev 5.4595

PM7_Back_Donation_Energy_ev -1.265875

PM7_Electrophilicity_ev 2.943234941246174

OPENEYE_Name (3~{S},8~{R})-8-hydroxy-3-methoxycarbonyl-2-methylene-nonanoic acid

SMILES C=C(C(=O)O)C(C(=O)OC)CCCCC(C)O

Canonical_SMILES COC(=O)[C@H](C(=C)C(=O)O)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/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)/t8-,10+/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:5,1,6,8,7,10,9,12,2,11,3,4,16,15,13,14,17/rA:37cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s8;s2s4s9;s5s10;d3;d4;s3;s12;s4s6;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-3.6962,-3.866,0;2,-3.4641,0;-.2321,-1.866,0;-1.0981,-2.366,0;.634,-1.366,0;-1.9641,-2.866,0;1.5,-.866,0;-2.8301,-3.366,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;-3.3301,-2.5,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-4.1292,-4.116,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-.4821,-1.433,0;.0179,-2.299,0;-.8481,-2.799,0;-1.3481,-1.933,0;.384,-.933,0;.884,-1.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;1.933,-.616,0;-2.5801,-3.799,0;1.25,2.1651,0;-3.8301,-2.5,0;

Duplicates ChEBI181035_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.sdf

Formula	C₁₂H₂₀O₅
MW	244.29
InChIKey	QSAIBULZNVPLAJ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.3576
PSA	83.83
MR	63.5426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.95773
PM7_Total_Energy_ev	-3221.0957
PM7_Electronic_Energy_ev	-20107.47776
PM7_Dipole_Debye	3.46994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.523
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	293.32
PM7_COSMO_Volue_cubic_ang	315.33
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	10.523
PM7_Energy_Gap_ev	10.127
PM7_Global_Hardness_ev	5.0635
PM7_Global_Softness_ev	0.19749185346104473
PM7_Chemical_Potential_ev	-5.4595
PM7_Electronigativity_ev	5.4595
PM7_Back_Donation_Energy_ev	-1.265875
PM7_Electrophilicity_ev	2.943234941246174
OPENEYE_Name	(3~{S},8~{R})-8-hydroxy-3-methoxycarbonyl-2-methylene-nonanoic acid
SMILES	C=C(C(=O)O)C(C(=O)OC)CCCCC(C)O
Canonical_SMILES	COC(=O)[C@H](C(=C)C(=O)O)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/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)/t8-,10+/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:5,1,6,8,7,10,9,12,2,11,3,4,16,15,13,14,17/rA:37cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s8;s2s4s9;s5s10;d3;d4;s3;s12;s4s6;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-3.6962,-3.866,0;2,-3.4641,0;-.2321,-1.866,0;-1.0981,-2.366,0;.634,-1.366,0;-1.9641,-2.866,0;1.5,-.866,0;-2.8301,-3.366,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;-3.3301,-2.5,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-4.1292,-4.116,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;-.4821,-1.433,0;.0179,-2.299,0;-.8481,-2.799,0;-1.3481,-1.933,0;.384,-.933,0;.884,-1.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;1.933,-.616,0;-2.5801,-3.799,0;1.25,2.1651,0;-3.8301,-2.5,0;
Duplicates	ChEBI181035_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181035_s0_t0.sdf