CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183450_p7_t0 (98260)

Formula C₉H₁₄NO₄

MW 200.21

InChIKey YGHGYSLYLVTSQS-UGHZQQIVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -1.2153

PSA 77.05

MR 50.6474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.90638

PM7_Total_Energy_ev -2654.47338

PM7_Electronic_Energy_ev -14748.49403

PM7_Dipole_Debye 3.68894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.287

PM7_LUMO_Energy_ev -5.792

PM7_COSMO_Area_square_ang 239.26

PM7_COSMO_Volue_cubic_ang 245.75

PM7_Electron_Affinity_ev 5.792

PM7_Ionization_Energy_ev 14.287

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -10.0395

PM7_Electronigativity_ev 10.0395

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 11.864809917598587

OPENEYE_Name (2-acetyl-3-oxo-but-1-enyl)-(2-methoxy-2-oxo-ethyl)ammonium

SMILES C(=C(C(=O)C)C(=O)C)[NH2+]CC(=O)OC

Canonical_SMILES COC(=O)C[NH2+]C=C(C(=O)C)C(=O)C

InChI 1/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3/p+1/fC9H14NO4/h10H/q+1

InChI_3D 1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3/p+1

AuxInfo 1/1/N:6,7,8,1,9,3,4,2,5,10,11,12,13,14/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:28nCCCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;s2;s2;;s3;s4;;s5;s1s9;d3;d4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-2,0,0;-.5,-2.5981,0;-3,3.4641,0;-1,1.7321,0;-.5,.866,0;-2,-1.7321,0;1,-1.7321,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-.933,-2.3481,0;-.75,-3.0311,0;-.067,-2.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-.067,1.116,0;

Duplicates ChEBI183450_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.sdf

Formula	C₉H₁₄NO₄
MW	200.21
InChIKey	YGHGYSLYLVTSQS-UGHZQQIVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-1.2153
PSA	77.05
MR	50.6474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.90638
PM7_Total_Energy_ev	-2654.47338
PM7_Electronic_Energy_ev	-14748.49403
PM7_Dipole_Debye	3.68894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.287
PM7_LUMO_Energy_ev	-5.792
PM7_COSMO_Area_square_ang	239.26
PM7_COSMO_Volue_cubic_ang	245.75
PM7_Electron_Affinity_ev	5.792
PM7_Ionization_Energy_ev	14.287
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-10.0395
PM7_Electronigativity_ev	10.0395
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	11.864809917598587
OPENEYE_Name	(2-acetyl-3-oxo-but-1-enyl)-(2-methoxy-2-oxo-ethyl)ammonium
SMILES	C(=C(C(=O)C)C(=O)C)[NH2+]CC(=O)OC
Canonical_SMILES	COC(=O)C[NH2+]C=C(C(=O)C)C(=O)C
InChI	1/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3/p+1/fC9H14NO4/h10H/q+1
InChI_3D	1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3/p+1
AuxInfo	1/1/N:6,7,8,1,9,3,4,2,5,10,11,12,13,14/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:28nCCCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:d1;s2;s2;;s3;s4;;s5;s1s9;d3;d4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-2,0,0;-.5,-2.5981,0;-3,3.4641,0;-1,1.7321,0;-.5,.866,0;-2,-1.7321,0;1,-1.7321,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-.933,-2.3481,0;-.75,-3.0311,0;-.067,-2.8481,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-.067,1.116,0;
Duplicates	ChEBI183450_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p7_t0.sdf