CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27749_p7 (7801)

Formula C₉H₂₀N₃O₃

MW 218.28

InChIKey PLDCWKCPEXNWJH-MBSUKLLINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -2.0091

PSA 121.68

MR 58.0807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.78522

PM7_Total_Energy_ev -2813.53664

PM7_Electronic_Energy_ev -17622.72748

PM7_Dipole_Debye 19.55162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 261.12

PM7_COSMO_Volue_cubic_ang 275.66

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 7.6027738195912615

OPENEYE_Name (2~{S})-6-azaniumyl-2-(3-azaniumylpropanoylamino)hexanoate

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

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

InChI 1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/fC9H20N3O3/h10-12H/q+1

InChI_3D 1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+2/t7-/m0/s1

AuxInfo 1/1/N:4,5,6,3,8,7,9,1,2,11,10,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3;s5;s2s6;s7;s8;s1s9;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;-1,-1.7321,0;2,5.1962,0;0,1.7321,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;-.933,-.616,0;-.067,-1.116,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-1,.866,0;-1.75,-3.0311,0;2.75,6.4952,0;

Duplicates ChEBI27749_p7;ChEBI143161;ChEBI143903_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.sdf

Formula	C₉H₂₀N₃O₃
MW	218.28
InChIKey	PLDCWKCPEXNWJH-MBSUKLLINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-2.0091
PSA	121.68
MR	58.0807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.78522
PM7_Total_Energy_ev	-2813.53664
PM7_Electronic_Energy_ev	-17622.72748
PM7_Dipole_Debye	19.55162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	261.12
PM7_COSMO_Volue_cubic_ang	275.66
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	7.6027738195912615
OPENEYE_Name	(2~{S})-6-azaniumyl-2-(3-azaniumylpropanoylamino)hexanoate
SMILES	C(=O)(CC[NH3+])NC(C(=O)[O-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)NC(=O)CC[NH3+]
InChI	1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/fC9H20N3O3/h10-12H/q+1
InChI_3D	1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+2/t7-/m0/s1
AuxInfo	1/1/N:4,5,6,3,8,7,9,1,2,11,10,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3;s5;s2s6;s7;s8;s1s9;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;-1,-1.7321,0;2,5.1962,0;0,1.7321,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;-.933,-.616,0;-.067,-1.116,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-1,.866,0;-1.75,-3.0311,0;2.75,6.4952,0;
Duplicates	ChEBI27749_p7;ChEBI143161;ChEBI143903_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27749_p7.sdf