CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193861_s0_p7 (107187)

Formula C₁₁H₂₂N₅O₄

MW 288.33

InChIKey AZDCVMCXGLWYHN-JOZSWBEBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -6.05

logP -0.1191

PSA 179.13

MR 76.5542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.12295

PM7_Total_Energy_ev -3754.0682

PM7_Electronic_Energy_ev -26348.52655

PM7_Dipole_Debye 15.1961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.151

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 310.72

PM7_COSMO_Volue_cubic_ang 345.11

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 11.151

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -7.5435

PM7_Electronigativity_ev 7.5435

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 7.886956652806653

OPENEYE_Name (2~{S})-5-(diaminomethyleneammonio)-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]pentanoate

SMILES C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])CCC[NH+]=C(N)N

Canonical_SMILES O[C@H]1C[C@@H]([NH2+]C1)C(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N

InChI 1/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/p+1/fC11H22N5O4/h14-16H,12-13H2/q+1

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

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,18,19/E:(12,13)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCN+N+NNNOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s5s6;s3;s3;s1s11;d1;d2;s2;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s20;s12;s13;/rC:-1.9056,.241,0;-4.0343,1.3368,0;-6.7719,-1.121,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-5.0495,-1.3031,0;-3.6281,.4231,0;-5.9633,-1.7093,0;.5008,1.5426,0;-7.6857,-1.5272,0;-6.6668,-.1266,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;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;-3.9326,-1.3538,0;-4.3388,-.44,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.8464,-1.76,0;-5.2526,-.8462,0;-4.085,.22,0;.1654,1.9134,0;-7.7383,-2.0244,0;-8.0901,-1.2331,0;-7.0711,.1676,0;-6.2099,.0765,0;-2.6617,1.3265,0;2.8664,-.8424,0;-6.0158,-2.2065,0;.835,1.9145,0;

Duplicates ChEBI193861_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.sdf

Formula	C₁₁H₂₂N₅O₄
MW	288.33
InChIKey	AZDCVMCXGLWYHN-JOZSWBEBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-6.05
logP	-0.1191
PSA	179.13
MR	76.5542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.12295
PM7_Total_Energy_ev	-3754.0682
PM7_Electronic_Energy_ev	-26348.52655
PM7_Dipole_Debye	15.1961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.151
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	310.72
PM7_COSMO_Volue_cubic_ang	345.11
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	11.151
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-7.5435
PM7_Electronigativity_ev	7.5435
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	7.886956652806653
OPENEYE_Name	(2~{S})-5-(diaminomethyleneammonio)-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]pentanoate
SMILES	C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	O[C@H]1C[C@@H]([NH2+]C1)C(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N
InChI	1/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/p+1/fC11H22N5O4/h14-16H,12-13H2/q+1
InChI_3D	1S/C11H22N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,14-15,17H,1-5,12-13H2,(H,16,18)(H,19,20)/p+1/t6-,7-,8+/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,18,19/E:(12,13)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCN+N+NNNOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s5s6;s3;s3;s1s11;d1;d2;s2;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s20;s12;s13;/rC:-1.9056,.241,0;-4.0343,1.3368,0;-6.7719,-1.121,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-5.0495,-1.3031,0;-3.6281,.4231,0;-5.9633,-1.7093,0;.5008,1.5426,0;-7.6857,-1.5272,0;-6.6668,-.1266,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;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;-3.9326,-1.3538,0;-4.3388,-.44,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.8464,-1.76,0;-5.2526,-.8462,0;-4.085,.22,0;.1654,1.9134,0;-7.7383,-2.0244,0;-8.0901,-1.2331,0;-7.0711,.1676,0;-6.2099,.0765,0;-2.6617,1.3265,0;2.8664,-.8424,0;-6.0158,-2.2065,0;.835,1.9145,0;
Duplicates	ChEBI193861_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p7.sdf