CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190635_p7 (104566)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey OQVOZFPJUCUPLW-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.98

logP -2.5002

PSA 118.85

MR 52.1381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.75908

PM7_Total_Energy_ev -2752.055

PM7_Electronic_Energy_ev -16532.46612

PM7_Dipole_Debye 14.60584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 218.62

PM7_COSMO_Volue_cubic_ang 241.63

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.0985856444157798

OPENEYE_Name (2~{S})-6-azaniumyl-2-(carboxylatomethylammonio)hexanoate

SMILES C(=O)(C[NH2+]C(C(=O)[O-])CCCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)[NH2+]CC(=O)O

InChI 1/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/f/h9-10H

InChI_3D 1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/p+2/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,3,8,1,2,9,10,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:30cCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s3s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;s10;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-4.25,-7.3612,0;-.567,-1.9821,0;

Duplicates ChEBI190635_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	OQVOZFPJUCUPLW-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.98
logP	-2.5002
PSA	118.85
MR	52.1381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.75908
PM7_Total_Energy_ev	-2752.055
PM7_Electronic_Energy_ev	-16532.46612
PM7_Dipole_Debye	14.60584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	218.62
PM7_COSMO_Volue_cubic_ang	241.63
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.0985856444157798
OPENEYE_Name	(2~{S})-6-azaniumyl-2-(carboxylatomethylammonio)hexanoate
SMILES	C(=O)(C[NH2+]C(C(=O)[O-])CCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)[NH2+]CC(=O)O
InChI	1/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/f/h9-10H
InChI_3D	1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/p+2/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,3,8,1,2,9,10,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:30cCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s3s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;s10;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-4.25,-7.3612,0;-.567,-1.9821,0;
Duplicates	ChEBI190635_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p7.sdf