CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21858_p7 (7364)

Formula C₁₀H₂₅N₃O₃

MW 235.33

InChIKey BZUIJMCJNWUGKQ-APYBXTCXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.35

logP -3.5919

PSA 129.42

MR 65.1072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.74422

PM7_Total_Energy_ev -2995.79404

PM7_Electronic_Energy_ev -21083.91671

PM7_Dipole_Debye 4.721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.093

PM7_LUMO_Energy_ev -6.482

PM7_COSMO_Area_square_ang 268.76

PM7_COSMO_Volue_cubic_ang 309.9

PM7_Electron_Affinity_ev 6.482

PM7_Ionization_Energy_ev 16.093

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -11.2875

PM7_Electronigativity_ev 11.2875

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 13.256441187181355

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(2~{R})-4-azaniumyl-2-hydroxy-butyl]ammonio]hexanoate

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

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

InChI 1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/fC10H25N3O3/h11-13H/q+2

InChI_3D 1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+3/t8-,9+/m1/s1

AuxInfo 1/1/N:2,3,4,5,7,6,8,10,9,1,11,12,13,16,14,15/E:(15,16)/F:m/E:m/rA:41cCCCCCCCCCCN+N+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s5;;s1s4;s5s8;s7;s9;s6s8;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s16;s11;s12;s13;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;6.4282,-4.866,0;2.9641,-2.866,0;7.2942,-5.366,0;4.6962,-3.866,0;-.5,-.866,0;5.5622,-4.366,0;8.1603,-5.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;5.0622,-5.2321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;3.2141,-2.433,0;2.7141,-3.299,0;7.5442,-4.933,0;7.0442,-5.799,0;4.4462,-4.299,0;4.9462,-3.433,0;-.75,-1.299,0;5.8122,-3.933,0;8.4103,-5.433,0;7.9103,-6.299,0;-1.616,-.799,0;-1.116,.067,0;4.0801,-2.933,0;5.3122,-5.6651,0;8.5933,-6.116,0;-1.799,-.116,0;3.5801,-3.799,0;

Duplicates ChEBI21858_p7;ChEBI67001_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.sdf

Formula	C₁₀H₂₅N₃O₃
MW	235.33
InChIKey	BZUIJMCJNWUGKQ-APYBXTCXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.35
logP	-3.5919
PSA	129.42
MR	65.1072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.74422
PM7_Total_Energy_ev	-2995.79404
PM7_Electronic_Energy_ev	-21083.91671
PM7_Dipole_Debye	4.721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.093
PM7_LUMO_Energy_ev	-6.482
PM7_COSMO_Area_square_ang	268.76
PM7_COSMO_Volue_cubic_ang	309.9
PM7_Electron_Affinity_ev	6.482
PM7_Ionization_Energy_ev	16.093
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-11.2875
PM7_Electronigativity_ev	11.2875
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	13.256441187181355
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(2~{R})-4-azaniumyl-2-hydroxy-butyl]ammonio]hexanoate
SMILES	C(=O)(C(CCCC[NH2+]CC(CC[NH3+])O)[NH3+])[O-]
Canonical_SMILES	[NH3+]CC[C@H](C[NH2+]CCCC[C@@H](C(=O)O)[NH3+])O
InChI	1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/fC10H25N3O3/h11-13H/q+2
InChI_3D	1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+3/t8-,9+/m1/s1
AuxInfo	1/1/N:2,3,4,5,7,6,8,10,9,1,11,12,13,16,14,15/E:(15,16)/F:m/E:m/rA:41cCCCCCCCCCCN+N+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s5;;s1s4;s5s8;s7;s9;s6s8;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s16;s11;s12;s13;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;6.4282,-4.866,0;2.9641,-2.866,0;7.2942,-5.366,0;4.6962,-3.866,0;-.5,-.866,0;5.5622,-4.366,0;8.1603,-5.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;5.0622,-5.2321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;3.2141,-2.433,0;2.7141,-3.299,0;7.5442,-4.933,0;7.0442,-5.799,0;4.4462,-4.299,0;4.9462,-3.433,0;-.75,-1.299,0;5.8122,-3.933,0;8.4103,-5.433,0;7.9103,-6.299,0;-1.616,-.799,0;-1.116,.067,0;4.0801,-2.933,0;5.3122,-5.6651,0;8.5933,-6.116,0;-1.799,-.116,0;3.5801,-3.799,0;
Duplicates	ChEBI21858_p7;ChEBI67001_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p7.sdf