CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180329_t1 (96199)

Formula C₁₁H₁₉O₃

MW 199.27

InChIKey XQXPAXLTGJXYOS-SVUIEBEENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.2635

PSA 57.53

MR 57.8606

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.78444

PM7_Total_Energy_ev -2496.41584

PM7_Electronic_Energy_ev -13877.51493

PM7_Dipole_Debye 24.55298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.822

PM7_LUMO_Energy_ev 4.822

PM7_COSMO_Area_square_ang 268.97

PM7_COSMO_Volue_cubic_ang 270.29

PM7_Electron_Affinity_ev -4.822

PM7_Ionization_Energy_ev 4.822

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 0

OPENEYE_Name (~{Z})-3-hydroxyundec-2-enoate

SMILES C(=CC(=O)[O-])(CCCCCCCC)O

Canonical_SMILES CCCCCCCC/C(=C/C(=O)O)/O

InChI 1/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h9,12H,2-8H2,1H3,(H,13,14)/p-1/fC11H19O3/q-1

InChI_3D 1S/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h9,12H,2-8H2,1H3,(H,13,14)/b10-9-

AuxInfo 1/1/N:3,6,8,10,11,9,7,5,4,1,2,12,13,14/E:(13,14)/F:m/E:m/rA:33nCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9s10;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1.5,-.866,0;-4,-6.9282,0;1,0,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI180329_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.sdf

Formula	C₁₁H₁₉O₃
MW	199.27
InChIKey	XQXPAXLTGJXYOS-SVUIEBEENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.2635
PSA	57.53
MR	57.8606
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.78444
PM7_Total_Energy_ev	-2496.41584
PM7_Electronic_Energy_ev	-13877.51493
PM7_Dipole_Debye	24.55298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.822
PM7_LUMO_Energy_ev	4.822
PM7_COSMO_Area_square_ang	268.97
PM7_COSMO_Volue_cubic_ang	270.29
PM7_Electron_Affinity_ev	-4.822
PM7_Ionization_Energy_ev	4.822
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	0
OPENEYE_Name	(~{Z})-3-hydroxyundec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C(=C/C(=O)O)/O
InChI	1/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h9,12H,2-8H2,1H3,(H,13,14)/p-1/fC11H19O3/q-1
InChI_3D	1S/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h9,12H,2-8H2,1H3,(H,13,14)/b10-9-
AuxInfo	1/1/N:3,6,8,10,11,9,7,5,4,1,2,12,13,14/E:(13,14)/F:m/E:m/rA:33nCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9s10;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1.5,-.866,0;-4,-6.9282,0;1,0,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI180329_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180329_t1.sdf