CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179579_s0_p7 (95550)

Formula C₁₄H₂₀N₃O₄

MW 294.33

InChIKey XWHWNYMBZXDFRP-ABPZPAOANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -1.6514

PSA 138.75

MR 77.9607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.21418

PM7_Total_Energy_ev -3723.61797

PM7_Electronic_Energy_ev -27619.54724

PM7_Dipole_Debye 17.17482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.981

PM7_LUMO_Energy_ev -3.444

PM7_COSMO_Area_square_ang 300.01

PM7_COSMO_Volue_cubic_ang 351.97

PM7_Electron_Affinity_ev 3.444

PM7_Ionization_Energy_ev 11.981

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -7.7125

PM7_Electronigativity_ev 7.7125

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 6.967629875834603

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(=O)CCC(C(=O)[O-])[NH3+])[NH3+]

Canonical_SMILES O=C(NC(=O)[C@H](Cc1ccccc1)[NH3+])CC[C@H](C(=O)O)[NH3+]

InChI 1/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/p+1/fC14H20N3O4/h15-17H/q+1

InChI_3D 1S/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/p+2/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s8s10;s9s12;s13;s14;s7s8;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.8764,0;1,4.0104,0;3.134,7.9745,0;0,3.0104,0;3,5.7425,0;3.5,6.6085,0;0,4.0104,0;4,7.4745,0;0,5.0104,0;4.5,8.3405,0;1.5,4.8764,0;3,4.0104,0;1.5,3.1444,0;2.2679,7.4745,0;3.134,8.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;3.433,5.4925,0;2.567,5.9925,0;3.933,6.3585,0;3.067,6.8585,0;-.5,4.0104,0;4.433,7.2245,0;.5,5.0104,0;-.5,5.0104,0;4.933,8.0905,0;4.067,8.5905,0;1.25,5.3094,0;0,5.5104,0;4.75,8.7735,0;

Duplicates ChEBI179579_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.sdf

Formula	C₁₄H₂₀N₃O₄
MW	294.33
InChIKey	XWHWNYMBZXDFRP-ABPZPAOANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-1.6514
PSA	138.75
MR	77.9607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.21418
PM7_Total_Energy_ev	-3723.61797
PM7_Electronic_Energy_ev	-27619.54724
PM7_Dipole_Debye	17.17482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.981
PM7_LUMO_Energy_ev	-3.444
PM7_COSMO_Area_square_ang	300.01
PM7_COSMO_Volue_cubic_ang	351.97
PM7_Electron_Affinity_ev	3.444
PM7_Ionization_Energy_ev	11.981
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-7.7125
PM7_Electronigativity_ev	7.7125
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	6.967629875834603
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(=O)CCC(C(=O)[O-])[NH3+])[NH3+]
Canonical_SMILES	O=C(NC(=O)[C@H](Cc1ccccc1)[NH3+])CC[C@H](C(=O)O)[NH3+]
InChI	1/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/p+1/fC14H20N3O4/h15-17H/q+1
InChI_3D	1S/C14H19N3O4/c15-10(14(20)21)6-7-12(18)17-13(19)11(16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15-16H2,(H,20,21)(H,17,18,19)/p+2/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,10,6,14,13,7,8,9,16,15,17,18,19,20,21/E:(2,3)(4,5)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s8s10;s9s12;s13;s14;s7s8;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.8764,0;1,4.0104,0;3.134,7.9745,0;0,3.0104,0;3,5.7425,0;3.5,6.6085,0;0,4.0104,0;4,7.4745,0;0,5.0104,0;4.5,8.3405,0;1.5,4.8764,0;3,4.0104,0;1.5,3.1444,0;2.2679,7.4745,0;3.134,8.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;3.433,5.4925,0;2.567,5.9925,0;3.933,6.3585,0;3.067,6.8585,0;-.5,4.0104,0;4.433,7.2245,0;.5,5.0104,0;-.5,5.0104,0;4.933,8.0905,0;4.067,8.5905,0;1.25,5.3094,0;0,5.5104,0;4.75,8.7735,0;
Duplicates	ChEBI179579_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179579_s0_p7.sdf