CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21756_p0 (7347)

Formula C₇H₁₆N₂O₂

MW 160.22

InChIKey OLYPWXRMOFUVGH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 0.8792

PSA 75.35

MR 43.0439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.60287

PM7_Total_Energy_ev -2039.26424

PM7_Electronic_Energy_ev -10921.84919

PM7_Dipole_Debye 3.66481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.696

PM7_COSMO_Area_square_ang 213.75

PM7_COSMO_Volue_cubic_ang 215.75

PM7_Electron_Affinity_ev -0.696

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 10.278

PM7_Global_Hardness_ev 5.139

PM7_Global_Softness_ev 0.1945903872348706

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.28475

PM7_Electrophilicity_ev 1.9206313485113835

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

SMILES C(=O)(C(CCCCN)NC)O

Canonical_SMILES NCCCC[C@@H](C(=O)O)NC

InChI 1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;-2.2321,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI21756_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.sdf

Formula	C₇H₁₆N₂O₂
MW	160.22
InChIKey	OLYPWXRMOFUVGH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	0.8792
PSA	75.35
MR	43.0439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.60287
PM7_Total_Energy_ev	-2039.26424
PM7_Electronic_Energy_ev	-10921.84919
PM7_Dipole_Debye	3.66481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.696
PM7_COSMO_Area_square_ang	213.75
PM7_COSMO_Volue_cubic_ang	215.75
PM7_Electron_Affinity_ev	-0.696
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	10.278
PM7_Global_Hardness_ev	5.139
PM7_Global_Softness_ev	0.1945903872348706
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.28475
PM7_Electrophilicity_ev	1.9206313485113835
OPENEYE_Name	(2~{S})-6-amino-2-(methylamino)hexanoic acid
SMILES	C(=O)(C(CCCCN)NC)O
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NC
InChI	1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;-2.2321,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI21756_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p0.sdf