CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190635_p0 (104565)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey OQVOZFPJUCUPLW-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.4

logP 0.334

PSA 112.65

MR 49.6227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.47227

PM7_Total_Energy_ev -2752.98809

PM7_Electronic_Energy_ev -15245.12303

PM7_Dipole_Debye 2.92708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 247.94

PM7_COSMO_Volue_cubic_ang 252.65

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 2.193284482758621

OPENEYE_Name (2~{S})-6-amino-2-(carboxymethylamino)hexanoic acid

SMILES C(=O)(CNC(C(=O)O)CCCCN)O

Canonical_SMILES NCCCC[C@@H](C(=O)O)NCC(=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/h11,13H

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)/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:4,5,6,7,3,8,1,2,9,10,13,11,14,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-2,-2.7321,0;-.5,-.866,0;-4,-1.7321,0;-5,-1.7321,0;-3,-1.7321,0;-6,-1.7321,0;-2,-1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;-1.134,-3.2321,0;-.5,.866,0;-2.866,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-4,-2.2321,0;-4,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-2,-1.2321,0;-7.25,-1.299,0;-7.25,-2.1651,0;-.75,-2.1651,0;-.25,1.299,0;-2.866,-3.7321,0;

Duplicates ChEBI190635_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	OQVOZFPJUCUPLW-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.4
logP	0.334
PSA	112.65
MR	49.6227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.47227
PM7_Total_Energy_ev	-2752.98809
PM7_Electronic_Energy_ev	-15245.12303
PM7_Dipole_Debye	2.92708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	247.94
PM7_COSMO_Volue_cubic_ang	252.65
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	2.193284482758621
OPENEYE_Name	(2~{S})-6-amino-2-(carboxymethylamino)hexanoic acid
SMILES	C(=O)(CNC(C(=O)O)CCCCN)O
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NCC(=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/h11,13H
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)/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:4,5,6,7,3,8,1,2,9,10,13,11,14,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-2,-2.7321,0;-.5,-.866,0;-4,-1.7321,0;-5,-1.7321,0;-3,-1.7321,0;-6,-1.7321,0;-2,-1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;-1.134,-3.2321,0;-.5,.866,0;-2.866,-3.2321,0;-.933,-.616,0;-.067,-1.116,0;-4,-2.2321,0;-4,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-2,-1.2321,0;-7.25,-1.299,0;-7.25,-2.1651,0;-.75,-2.1651,0;-.25,1.299,0;-2.866,-3.7321,0;
Duplicates	ChEBI190635_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190635_p0.sdf