CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177571_s0_p7 (93833)

Formula C₁₁H₂₂N₅O₄

MW 288.33

InChIKey MRSWIKOMENDNCQ-ZPMWCCJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.34

logP -1.7504

PSA 181.37

MR 76.8492

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.81691

PM7_Total_Energy_ev -3753.82158

PM7_Electronic_Energy_ev -27703.09674

PM7_Dipole_Debye 23.15405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 295.33

PM7_COSMO_Volue_cubic_ang 336.45

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 7.439594235539888

OPENEYE_Name (2~{S},4~{S})-1-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CC(CN1C(=O)C(CCC[NH+]=C(N)N)[NH3+])O)[O-]

Canonical_SMILES O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/p+1/fC11H22N5O4/h12,15H,13-14H2/q+1

InChI_3D 1S/C11H22N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,15,17H,1-5,12-14H2,(H,19,20)/p+1/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,17,19/E:(13,14)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCN+NNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s2s5s6;s3;s3;s11;d1;d2;s1;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s20;s12;s16;/rC:-1.9056,.241,0;.4993,2.5426,0;-4.6999,4.5347,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-1.2343,3.54,0;-2.9679,4.5373,0;-.3675,3.0413,0;-3.8347,5.036,0;.5008,1.5426,0;-5.5667,5.0333,0;-4.6984,3.5347,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-.6169,2.6079,0;-5.9993,4.7827,0;-5.5675,5.5333,0;-5.131,3.284,0;-4.265,3.2853,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;-3.8354,5.536,0;.3805,4.3415,0;

Duplicates ChEBI177571_s0_p7;ChEBI186624_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.sdf

Formula	C₁₁H₂₂N₅O₄
MW	288.33
InChIKey	MRSWIKOMENDNCQ-ZPMWCCJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.34
logP	-1.7504
PSA	181.37
MR	76.8492
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.81691
PM7_Total_Energy_ev	-3753.82158
PM7_Electronic_Energy_ev	-27703.09674
PM7_Dipole_Debye	23.15405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	295.33
PM7_COSMO_Volue_cubic_ang	336.45
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	7.439594235539888
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(CCC[NH+]=C(N)N)[NH3+])O)[O-]
Canonical_SMILES	O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/p+1/fC11H22N5O4/h12,15H,13-14H2/q+1
InChI_3D	1S/C11H22N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,15,17H,1-5,12-14H2,(H,19,20)/p+1/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,17,19/E:(13,14)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCN+NNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s2s5s6;s3;s3;s11;d1;d2;s1;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s20;s12;s16;/rC:-1.9056,.241,0;.4993,2.5426,0;-4.6999,4.5347,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-1.2343,3.54,0;-2.9679,4.5373,0;-.3675,3.0413,0;-3.8347,5.036,0;.5008,1.5426,0;-5.5667,5.0333,0;-4.6984,3.5347,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-.6169,2.6079,0;-5.9993,4.7827,0;-5.5675,5.5333,0;-5.131,3.284,0;-4.265,3.2853,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;-3.8354,5.536,0;.3805,4.3415,0;
Duplicates	ChEBI177571_s0_p7;ChEBI186624_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p7.sdf