CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3088_s0_p0 (1015)

Formula C₁₁H₂₂N₃O₆P

MW 323.29

InChIKey GINJFDRNADDBIN-IYMQXSAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.33

logP 0.1801

PSA 168.63

MR 75.2989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.6799

PM7_Total_Energy_ev -4157.3868

PM7_Electronic_Energy_ev -28891.0258

PM7_Dipole_Debye 5.1071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 326.47

PM7_COSMO_Volue_cubic_ang 388.42

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 2.2472717161576665

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid

SMILES C(=O)(C(CCP(=O)(C)O)N)NC(C(=O)NC(C(=O)O)C)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](CC[P@@](=O)(O)C)N)C)N[C@H](C(=O)O)C

InChI 1/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/f/h13-14,17,19H

InChI_3D 1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,10,11,9,2,1,3,12,13,14,16,15,17,19,18,20,21/E:(17,18)(19,20)/F:4,5,6,7,8,10,11,9,2,1,3,12,13,14,16,15,19,17,20,18,21/rA:43cCCCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s4;s3s5;s9;s1s10;s2s11;d1;d2;d3;;s3;;s6s8d18s20;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s19;s20;/rC:;-.866,2.2321,0;-1.232,4.5981,0;.866,1.2321,0;-2.2321,2.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.866,-2.9641,0;-1.732,5.4641,0;-1.134,-3.9641,0;-2,-3.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-2.4821,2.433,0;-1.799,2.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-1.482,5.8971,0;-.701,-3.7141,0;

Duplicates ChEBI3088_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.sdf

Formula	C₁₁H₂₂N₃O₆P
MW	323.29
InChIKey	GINJFDRNADDBIN-IYMQXSAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.33
logP	0.1801
PSA	168.63
MR	75.2989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.6799
PM7_Total_Energy_ev	-4157.3868
PM7_Electronic_Energy_ev	-28891.0258
PM7_Dipole_Debye	5.1071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	326.47
PM7_COSMO_Volue_cubic_ang	388.42
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	2.2472717161576665
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid
SMILES	C(=O)(C(CCP(=O)(C)O)N)NC(C(=O)NC(C(=O)O)C)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](CC[P@@](=O)(O)C)N)C)N[C@H](C(=O)O)C
InChI	1/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/f/h13-14,17,19H
InChI_3D	1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,10,11,9,2,1,3,12,13,14,16,15,17,19,18,20,21/E:(17,18)(19,20)/F:4,5,6,7,8,10,11,9,2,1,3,12,13,14,16,15,19,17,20,18,21/rA:43cCCCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s4;s3s5;s9;s1s10;s2s11;d1;d2;d3;;s3;;s6s8d18s20;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s19;s20;/rC:;-.866,2.2321,0;-1.232,4.5981,0;.866,1.2321,0;-2.2321,2.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.866,-2.9641,0;-1.732,5.4641,0;-1.134,-3.9641,0;-2,-3.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-2.4821,2.433,0;-1.799,2.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-1.482,5.8971,0;-.701,-3.7141,0;
Duplicates	ChEBI3088_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p0.sdf