CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193836_p7 (107161)

Formula C₁₀H₁₉N₃O₅

MW 261.28

InChIKey VNJVIQOAVBMTIB-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.14

logP -2.5559

PSA 158.98

MR 64.6595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.53852

PM7_Total_Energy_ev -3519.95471

PM7_Electronic_Energy_ev -24527.44898

PM7_Dipole_Debye 4.671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 254.03

PM7_COSMO_Volue_cubic_ang 302.33

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.2643416821105418

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(3~{S})-3-azaniumyl-3-carboxylato-propanoyl]amino]hexanoate

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

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

InChI 1/C10H19N3O5/c11-6(9(15)16)3-1-2-4-13-8(14)5-7(12)10(17)18/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/f/h11-13H

InChI_3D 1S/C10H19N3O5/c11-6(9(15)16)3-1-2-4-13-8(14)5-7(12)10(17)18/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/p+2/t6-,7-/m0/s1

AuxInfo 1/1/N:5,6,7,8,4,10,9,1,3,2,12,11,13,14,16,18,15,17/E:(15,16)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCN+N+NOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s2s4;s3s7;s9;s10;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s11;s12;/rC:;-1.866,-1.2321,0;1.134,5.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-1,-1.7321,0;2,5.1962,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;.2679,5.1962,0;-2.7321,-1.7321,0;1.134,6.6962,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;2.433,4.9462,0;-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 ChEBI193836_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.sdf

Formula	C₁₀H₁₉N₃O₅
MW	261.28
InChIKey	VNJVIQOAVBMTIB-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.14
logP	-2.5559
PSA	158.98
MR	64.6595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.53852
PM7_Total_Energy_ev	-3519.95471
PM7_Electronic_Energy_ev	-24527.44898
PM7_Dipole_Debye	4.671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	254.03
PM7_COSMO_Volue_cubic_ang	302.33
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.2643416821105418
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(3~{S})-3-azaniumyl-3-carboxylato-propanoyl]amino]hexanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(C[C@@H](C(=O)O)[NH3+])NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H19N3O5/c11-6(9(15)16)3-1-2-4-13-8(14)5-7(12)10(17)18/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/f/h11-13H
InChI_3D	1S/C10H19N3O5/c11-6(9(15)16)3-1-2-4-13-8(14)5-7(12)10(17)18/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/p+2/t6-,7-/m0/s1
AuxInfo	1/1/N:5,6,7,8,4,10,9,1,3,2,12,11,13,14,16,18,15,17/E:(15,16)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCN+N+NOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s2s4;s3s7;s9;s10;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s11;s12;/rC:;-1.866,-1.2321,0;1.134,5.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-1,-1.7321,0;2,5.1962,0;-1.5,-2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;.2679,5.1962,0;-2.7321,-1.7321,0;1.134,6.6962,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;2.433,4.9462,0;-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	ChEBI193836_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p7.sdf