CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188431_s0_p7_t0 (102759)

Formula C₉H₁₅NO₃

MW 185.22

InChIKey UAGWYTNTGQGUQN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -0.003

PSA 82.01

MR 50.8399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.88285

PM7_Total_Energy_ev -2379.48453

PM7_Electronic_Energy_ev -12809.97869

PM7_Dipole_Debye 8.36795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 235.73

PM7_COSMO_Volue_cubic_ang 234.82

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 3.0884151309135857

OPENEYE_Name (~{E},2~{R})-2-azaniumyl-3-oxo-non-4-enoate

SMILES C(=CCCCC)C(=O)C(C(=O)[O-])[NH3+]

Canonical_SMILES CCCC/C=C/C(=O)[C@H](C(=O)O)[NH3+]

InChI 1/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)/f/h10H

InChI_3D 1S/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)/p+1/b6-5+/t8-/m1/s1

AuxInfo 1/1/N:5,7,8,6,2,1,3,9,4,10,11,12,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6s7;s3s4;s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3,0,0;-3,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.5,.366,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;

Duplicates ChEBI188431_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.sdf

Formula	C₉H₁₅NO₃
MW	185.22
InChIKey	UAGWYTNTGQGUQN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-0.003
PSA	82.01
MR	50.8399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.88285
PM7_Total_Energy_ev	-2379.48453
PM7_Electronic_Energy_ev	-12809.97869
PM7_Dipole_Debye	8.36795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	235.73
PM7_COSMO_Volue_cubic_ang	234.82
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	3.0884151309135857
OPENEYE_Name	(~{E},2~{R})-2-azaniumyl-3-oxo-non-4-enoate
SMILES	C(=CCCCC)C(=O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCC/C=C/C(=O)[C@H](C(=O)O)[NH3+]
InChI	1/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)/f/h10H
InChI_3D	1S/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)/p+1/b6-5+/t8-/m1/s1
AuxInfo	1/1/N:5,7,8,6,2,1,3,9,4,10,11,12,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6s7;s3s4;s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3,0,0;-3,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.5,.366,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;
Duplicates	ChEBI188431_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188431_s0_p7_t0.sdf