CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17159 (6184)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey KWIXGIMKELMNGH-NNRRMLGUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.3708

PSA 63.32

MR 42.2066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.12501

PM7_Total_Energy_ev -2046.52494

PM7_Electronic_Energy_ev -11610.77584

PM7_Dipole_Debye 9.16744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.375

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 206.27

PM7_COSMO_Volue_cubic_ang 217.8

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 13.375

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -8.7475

PM7_Electronigativity_ev 8.7475

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 8.26782887628309

OPENEYE_Name [(2~{R})-4-amino-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium

SMILES C(=O)(CC(C[N+](C)(C)C)O)N

Canonical_SMILES O[C@@H](C[N+](C)(C)C)CC(=O)N

InChI 1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/fC7H17N2O2/h8H2/q+1

InChI_3D 1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1

AuxInfo 1/5/N:2,3,4,5,6,7,1,8,9,11,10/E:(1,2,3)/F:m/E:m/CRV:9+1,11-1/rA:28cCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s1;s2s3s4s6;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-.5,.866,0;2.0981,-2.366,0;1,0,0;-.134,-2.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;-1,.866,0;-.634,-2.2321,0;

Duplicates ChEBI17159;ChEBI48601_m1_s0;ChEBI48602_m1;ChEBI48603_m1;ChEBI48604_s0;ChEBI50447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	KWIXGIMKELMNGH-NNRRMLGUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.3708
PSA	63.32
MR	42.2066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.12501
PM7_Total_Energy_ev	-2046.52494
PM7_Electronic_Energy_ev	-11610.77584
PM7_Dipole_Debye	9.16744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.375
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	206.27
PM7_COSMO_Volue_cubic_ang	217.8
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	13.375
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-8.7475
PM7_Electronigativity_ev	8.7475
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	8.26782887628309
OPENEYE_Name	[(2~{R})-4-amino-2-hydroxy-4-oxo-butyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)O)N
Canonical_SMILES	O[C@@H](C[N+](C)(C)C)CC(=O)N
InChI	1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/fC7H17N2O2/h8H2/q+1
InChI_3D	1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1
AuxInfo	1/5/N:2,3,4,5,6,7,1,8,9,11,10/E:(1,2,3)/F:m/E:m/CRV:9+1,11-1/rA:28cCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s1;s2s3s4s6;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-.5,.866,0;2.0981,-2.366,0;1,0,0;-.134,-2.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;-1,.866,0;-.634,-2.2321,0;
Duplicates	ChEBI17159;ChEBI48601_m1_s0;ChEBI48602_m1;ChEBI48603_m1;ChEBI48604_s0;ChEBI50447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17159.sdf