CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15786_s0_p7 (5174)

Formula C₉H₂₁N₂O₃

MW 205.28

InChIKey ZRJHLGYVUCPZNH-PAZMJJPENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -1.4712

PSA 85.17

MR 54.6501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.63644

PM7_Total_Energy_ev -2640.38283

PM7_Electronic_Energy_ev -16622.5093

PM7_Dipole_Debye 16.4175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.124

PM7_LUMO_Energy_ev -4.114

PM7_COSMO_Area_square_ang 248.17

PM7_COSMO_Volue_cubic_ang 270.57

PM7_Electron_Affinity_ev 4.114

PM7_Ionization_Energy_ev 12.124

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -8.119

PM7_Electronigativity_ev 8.119

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 8.229483270911361

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-hydroxy-6-(trimethylammonio)hexanoate

SMILES C(=O)(C(C(CCC[N+](C)(C)C)O)[NH3+])[O-]

Canonical_SMILES O[C@@H]([C@@H](C(=O)O)[NH3+])CCC[N+](C)(C)C

InChI 1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/fC9H21N2O3/h10H/q+1

InChI_3D 1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+2/t7-,8+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,11,14,12,13/E:(1,2,3)(13,14)/F:m/E:m/CRV:11+1,14-1/rA:35cCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s8;s2s3s4s7;d1;s1;s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s14;s10;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI15786_s0_p7;ChEBI57515_s0;ChEBI141499

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.sdf

Formula	C₉H₂₁N₂O₃
MW	205.28
InChIKey	ZRJHLGYVUCPZNH-PAZMJJPENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-1.4712
PSA	85.17
MR	54.6501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.63644
PM7_Total_Energy_ev	-2640.38283
PM7_Electronic_Energy_ev	-16622.5093
PM7_Dipole_Debye	16.4175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.124
PM7_LUMO_Energy_ev	-4.114
PM7_COSMO_Area_square_ang	248.17
PM7_COSMO_Volue_cubic_ang	270.57
PM7_Electron_Affinity_ev	4.114
PM7_Ionization_Energy_ev	12.124
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-8.119
PM7_Electronigativity_ev	8.119
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	8.229483270911361
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-hydroxy-6-(trimethylammonio)hexanoate
SMILES	C(=O)(C(C(CCC[N+](C)(C)C)O)[NH3+])[O-]
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)[NH3+])CCC[N+](C)(C)C
InChI	1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/fC9H21N2O3/h10H/q+1
InChI_3D	1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+2/t7-,8+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,11,14,12,13/E:(1,2,3)(13,14)/F:m/E:m/CRV:11+1,14-1/rA:35cCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s8;s2s3s4s7;d1;s1;s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s14;s10;/rC:;4.6962,-3.866,0;4.3301,-2.5,0;3.3301,-4.2321,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI15786_s0_p7;ChEBI57515_s0;ChEBI141499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15786_s0_p7.sdf