CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193756_p7_t0 (107066)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey ABBNVSGBEGZINS-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.85

logP 0.1832

PSA 91.21

MR 57.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.80766

PM7_Total_Energy_ev -2813.99131

PM7_Electronic_Energy_ev -15907.17823

PM7_Dipole_Debye 13.31656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.354

PM7_LUMO_Energy_ev 2.797

PM7_COSMO_Area_square_ang 261.51

PM7_COSMO_Volue_cubic_ang 272.78

PM7_Electron_Affinity_ev -2.797

PM7_Ionization_Energy_ev 6.354

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -1.7785

PM7_Electronigativity_ev 1.7785

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 0.3456520872035843

OPENEYE_Name (~{E})-2-(carboxylatomethylammonio)oct-2-enoate

SMILES C(=C(C(=O)[O-])[NH2+]CC(=O)[O-])CCCCC

Canonical_SMILES CCCCC/C=C(C(=O)O)/[NH2+]CC(=O)O

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/p+1/b8-6+

AuxInfo 1/1/N:5,8,10,9,6,1,7,2,4,3,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:31nCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:w1;s2;;;s1;s4;s5;s6;s8s9;s2s7;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;0,-1.7321,0;-3.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2.5,-.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-.5,-2.5981,0;-4,0,0;1,-1.7321,0;-4,-1.7321,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.5,-1.366,0;-1.5,-.366,0;

Duplicates ChEBI193756_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	ABBNVSGBEGZINS-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.85
logP	0.1832
PSA	91.21
MR	57.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.80766
PM7_Total_Energy_ev	-2813.99131
PM7_Electronic_Energy_ev	-15907.17823
PM7_Dipole_Debye	13.31656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.354
PM7_LUMO_Energy_ev	2.797
PM7_COSMO_Area_square_ang	261.51
PM7_COSMO_Volue_cubic_ang	272.78
PM7_Electron_Affinity_ev	-2.797
PM7_Ionization_Energy_ev	6.354
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-1.7785
PM7_Electronigativity_ev	1.7785
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	0.3456520872035843
OPENEYE_Name	(~{E})-2-(carboxylatomethylammonio)oct-2-enoate
SMILES	C(=C(C(=O)[O-])[NH2+]CC(=O)[O-])CCCCC
Canonical_SMILES	CCCCC/C=C(C(=O)O)/[NH2+]CC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/p+1/b8-6+
AuxInfo	1/1/N:5,8,10,9,6,1,7,2,4,3,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:31nCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:w1;s2;;;s1;s4;s5;s6;s8s9;s2s7;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;0,-1.7321,0;-3.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2.5,-.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-.5,-2.5981,0;-4,0,0;1,-1.7321,0;-4,-1.7321,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.5,-1.366,0;-1.5,-.366,0;
Duplicates	ChEBI193756_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p7_t0.sdf