CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3088_s0_p7 (1016)

Formula C₁₁H₂₁N₃O₆P

MW 322.28

InChIKey GINJFDRNADDBIN-WUDJHGKINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.28

logP -1.237

PSA 170.25

MR 76.5566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.57922

PM7_Total_Energy_ev -4144.93586

PM7_Electronic_Energy_ev -27640.27295

PM7_Dipole_Debye 20.99004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.444

PM7_LUMO_Energy_ev 2.606

PM7_COSMO_Area_square_ang 332.08

PM7_COSMO_Volue_cubic_ang 364.5

PM7_Electron_Affinity_ev -2.606

PM7_Ionization_Energy_ev 5.444

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -1.419

PM7_Electronigativity_ev 1.419

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 0.25013180124223605

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoyl]amino]propanoyl]amino]propanoate

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

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](CC[P@@](=O)(O)C)[NH3+])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)/p-1/fC11H21N3O6P/h12-14H/q-1

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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCN+NNOOOOO-O-PHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.866,2.2321,0;-1.232,4.5981,0;.866,1.2321,0;-2.2321,2.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;1.5981,-3.2321,0;-1.732,5.4641,0;2.5981,-1.5,0;2.0981,-2.366,0;.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;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-1.799,-.116,0;

Duplicates ChEBI3088_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.sdf

Formula	C₁₁H₂₁N₃O₆P
MW	322.28
InChIKey	GINJFDRNADDBIN-WUDJHGKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.28
logP	-1.237
PSA	170.25
MR	76.5566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.57922
PM7_Total_Energy_ev	-4144.93586
PM7_Electronic_Energy_ev	-27640.27295
PM7_Dipole_Debye	20.99004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.444
PM7_LUMO_Energy_ev	2.606
PM7_COSMO_Area_square_ang	332.08
PM7_COSMO_Volue_cubic_ang	364.5
PM7_Electron_Affinity_ev	-2.606
PM7_Ionization_Energy_ev	5.444
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-1.419
PM7_Electronigativity_ev	1.419
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	0.25013180124223605
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoyl]amino]propanoyl]amino]propanoate
SMILES	C(=O)(C(CCP(=O)(C)[O-])[NH3+])NC(C(=O)NC(C(=O)[O-])C)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](CC[P@@](=O)(O)C)[NH3+])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)/p-1/fC11H21N3O6P/h12-14H/q-1
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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCN+NNOOOOO-O-PHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.866,2.2321,0;-1.232,4.5981,0;.866,1.2321,0;-2.2321,2.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;1.5981,-3.2321,0;-1.732,5.4641,0;2.5981,-1.5,0;2.0981,-2.366,0;.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;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-1.799,-.116,0;
Duplicates	ChEBI3088_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3088_s0_p7.sdf