CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179519_t1 (95496)

Formula C₉H₁₅O₃

MW 171.22

InChIKey UDONOHDVXHECIK-XKGHFEHPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

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 2.69

logP 2.4833

PSA 57.53

MR 48.2466

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.90254

PM7_Total_Energy_ev -2196.06519

PM7_Electronic_Energy_ev -11402.93018

PM7_Dipole_Debye 16.69327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.604

PM7_LUMO_Energy_ev 4.892

PM7_COSMO_Area_square_ang 226.77

PM7_COSMO_Volue_cubic_ang 229.5

PM7_Electron_Affinity_ev -4.892

PM7_Ionization_Energy_ev 4.604

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev 0.144

PM7_Electronigativity_ev -0.144

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 0.0021836562763268745

OPENEYE_Name (~{E})-3-hydroxynon-2-enoate

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

Canonical_SMILES CCCCCC/C(=CC(=O)O)/O

InChI 1/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h7,10H,2-6H2,1H3,(H,11,12)/p-1/fC9H15O3/q-1

InChI_3D 1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h7,10H,2-6H2,1H3,(H,11,12)/b8-7+

AuxInfo 1/1/N:3,6,8,9,7,5,4,1,2,10,11,12/E:(11,12)/F:m/E:m/rA:27nCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7s8;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1.5,-.866,0;-3,-5.1962,0;1,0,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI179519_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.sdf

Formula	C₉H₁₅O₃
MW	171.22
InChIKey	UDONOHDVXHECIK-XKGHFEHPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
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	2.69
logP	2.4833
PSA	57.53
MR	48.2466
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.90254
PM7_Total_Energy_ev	-2196.06519
PM7_Electronic_Energy_ev	-11402.93018
PM7_Dipole_Debye	16.69327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.604
PM7_LUMO_Energy_ev	4.892
PM7_COSMO_Area_square_ang	226.77
PM7_COSMO_Volue_cubic_ang	229.5
PM7_Electron_Affinity_ev	-4.892
PM7_Ionization_Energy_ev	4.604
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	0.144
PM7_Electronigativity_ev	-0.144
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	0.0021836562763268745
OPENEYE_Name	(~{E})-3-hydroxynon-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCC)O
Canonical_SMILES	CCCCCC/C(=CC(=O)O)/O
InChI	1/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h7,10H,2-6H2,1H3,(H,11,12)/p-1/fC9H15O3/q-1
InChI_3D	1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h7,10H,2-6H2,1H3,(H,11,12)/b8-7+
AuxInfo	1/1/N:3,6,8,9,7,5,4,1,2,10,11,12/E:(11,12)/F:m/E:m/rA:27nCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7s8;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1.5,-.866,0;-3,-5.1962,0;1,0,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI179519_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t1.sdf