CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193836_p0 (107160)

Formula C₁₀H₁₉N₃O₅

MW 261.28

InChIKey VNJVIQOAVBMTIB-PKGMMKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 36

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.22

logP 0.2783

PSA 155.74

MR 62.1441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.47731

PM7_Total_Energy_ev -3521.51309

PM7_Electronic_Energy_ev -24096.25593

PM7_Dipole_Debye 5.29985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 260.31

PM7_COSMO_Volue_cubic_ang 314.62

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.34

PM7_Global_Hardness_ev 5.17

PM7_Global_Softness_ev 0.19342359767891681

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.2925

PM7_Electrophilicity_ev 2.291820502901354

OPENEYE_Name (2~{S})-2-amino-6-[[(3~{S})-3-amino-3-carboxy-propanoyl]amino]hexanoic acid

SMILES C(=O)(CC(C(=O)O)N)NCCCCC(C(=O)O)N

Canonical_SMILES O=C(C[C@@H](C(=O)O)N)NCCCC[C@@H](C(=O)O)N

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/h13,15,17H

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)/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:5,6,7,8,4,10,9,1,3,2,12,11,13,14,18,16,17,15/rA:37cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:;-1.866,-1.2321,0;2.866,4.6962,0;-.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;-2.7321,-1.7321,0;2.866,3.6962,0;-1.866,-.2321,0;3.7321,5.1962,0;-.067,-1.116,0;-.933,-.616,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;1.567,5.4462,0;-2,-2.5981,0;-1.25,-3.0311,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-2.299,.0179,0;4.1651,4.9462,0;

Duplicates ChEBI193836_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.sdf

Formula	C₁₀H₁₉N₃O₅
MW	261.28
InChIKey	VNJVIQOAVBMTIB-PKGMMKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	36
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.22
logP	0.2783
PSA	155.74
MR	62.1441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.47731
PM7_Total_Energy_ev	-3521.51309
PM7_Electronic_Energy_ev	-24096.25593
PM7_Dipole_Debye	5.29985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	260.31
PM7_COSMO_Volue_cubic_ang	314.62
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.34
PM7_Global_Hardness_ev	5.17
PM7_Global_Softness_ev	0.19342359767891681
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.2925
PM7_Electrophilicity_ev	2.291820502901354
OPENEYE_Name	(2~{S})-2-amino-6-[[(3~{S})-3-amino-3-carboxy-propanoyl]amino]hexanoic acid
SMILES	C(=O)(CC(C(=O)O)N)NCCCCC(C(=O)O)N
Canonical_SMILES	O=C(C[C@@H](C(=O)O)N)NCCCC[C@@H](C(=O)O)N
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/h13,15,17H
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)/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:5,6,7,8,4,10,9,1,3,2,12,11,13,14,18,16,17,15/rA:37cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:;-1.866,-1.2321,0;2.866,4.6962,0;-.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;-2.7321,-1.7321,0;2.866,3.6962,0;-1.866,-.2321,0;3.7321,5.1962,0;-.067,-1.116,0;-.933,-.616,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;1.567,5.4462,0;-2,-2.5981,0;-1.25,-3.0311,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-2.299,.0179,0;4.1651,4.9462,0;
Duplicates	ChEBI193836_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193836_p0.sdf