CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193756_p0_t1 (107065)

Formula C₁₀H₁₅NO₄

MW 213.23

InChIKey LSHMMSOJAVHZEF-JWSQXFBTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 1.567

PSA 86.96

MR 57.4126

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.4842

PM7_Total_Energy_ev -2799.64163

PM7_Electronic_Energy_ev -15351.99707

PM7_Dipole_Debye 24.65265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.43

PM7_LUMO_Energy_ev 7.76

PM7_COSMO_Area_square_ang 266.54

PM7_COSMO_Volue_cubic_ang 270.13

PM7_Electron_Affinity_ev -7.76

PM7_Ionization_Energy_ev 1.43

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev 3.165

PM7_Electronigativity_ev -3.165

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 1.090013601741023

OPENEYE_Name (2~{Z})-2-(carboxylatomethylimino)octanoate

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

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

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-7H2,1H3,(H,12,13)(H,14,15)/p-2/fC10H15NO4/q-2

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-7H2,1H3,(H,12,13)(H,14,15)/b11-8-

AuxInfo 1/1/N:4,7,9,10,8,5,6,1,3,2,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCNO-O-OOHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;s5;s7;s8s9;w1s6;s2;s3;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;2,1.7321,0;-3,5.1962,0;-.5,.866,0;1.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;0,-1.7321,0;1.5,2.5981,0;-1.5,-.866,0;3,1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;1.933,.616,0;1.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;

Duplicates ChEBI193756_p0_t1;ChEBI193756_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.sdf

Formula	C₁₀H₁₅NO₄
MW	213.23
InChIKey	LSHMMSOJAVHZEF-JWSQXFBTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	1.567
PSA	86.96
MR	57.4126
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.4842
PM7_Total_Energy_ev	-2799.64163
PM7_Electronic_Energy_ev	-15351.99707
PM7_Dipole_Debye	24.65265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.43
PM7_LUMO_Energy_ev	7.76
PM7_COSMO_Area_square_ang	266.54
PM7_COSMO_Volue_cubic_ang	270.13
PM7_Electron_Affinity_ev	-7.76
PM7_Ionization_Energy_ev	1.43
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	3.165
PM7_Electronigativity_ev	-3.165
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	1.090013601741023
OPENEYE_Name	(2~{Z})-2-(carboxylatomethylimino)octanoate
SMILES	C(=NCC(=O)[O-])(C(=O)[O-])CCCCCC
Canonical_SMILES	CCCCCC/C(=N/CC(=O)O)/C(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-7H2,1H3,(H,12,13)(H,14,15)/p-2/fC10H15NO4/q-2
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-7H2,1H3,(H,12,13)(H,14,15)/b11-8-
AuxInfo	1/1/N:4,7,9,10,8,5,6,1,3,2,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCNO-O-OOHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s4;s5;s7;s8s9;w1s6;s2;s3;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;2,1.7321,0;-3,5.1962,0;-.5,.866,0;1.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;0,-1.7321,0;1.5,2.5981,0;-1.5,-.866,0;3,1.7321,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;1.933,.616,0;1.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;
Duplicates	ChEBI193756_p0_t1;ChEBI193756_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t1.sdf