CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177673_p7 (93933)

Formula C₁₁H₂₁N₂O₄

MW 245.3

InChIKey IQJNNRJVMZAVJZ-XGGWNFIMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -1.0673

PSA 118.85

MR 67.3951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.96766

PM7_Total_Energy_ev -3181.96827

PM7_Electronic_Energy_ev -22863.90505

PM7_Dipole_Debye 5.256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.197

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 246.77

PM7_COSMO_Volue_cubic_ang 295.69

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 13.197

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -8.5115

PM7_Electronigativity_ev 8.5115

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 7.730832595240636

OPENEYE_Name (2~{S})-2-azaniumyl-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-yl]-4,4-dimethyl-5-oxo-pentanoate

SMILES C(=O)(C1CC(C[NH2+]1)O)C(C)(C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES O[C@H]1C[NH2+][C@@H](C1)C(=O)C(C[C@@H](C(=O)O)[NH3+])(C)C

InChI 1/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/p+1/fC11H21N2O4/h12-13H/q+1

InChI_3D 1S/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/p+2/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,15,16/E:(1,2)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCN+N+OOO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s1s7s8s9;s4s5;s10;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s13;s17;s12;s13;/rC:-1.9056,.241,0;-4.9199,1.1971,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.126,1.6379,0;-3.3026,.0206,0;-3.523,1.4175,0;-4.3316,2.0058,0;-2.7143,.8292,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-4.5137,.2833,0;-5.9144,1.3022,0;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;-1.7217,1.3438,0;-2.5304,1.932,0;-1.8319,2.0422,0;-3.7069,.3147,0;-2.8982,-.2736,0;-3.5967,-.3838,0;-3.8171,1.0132,0;-3.2288,1.8218,0;-4.0375,2.4101,0;.1654,1.9134,0;-4.8462,2.9984,0;-5.4344,2.1897,0;2.8664,-.8424,0;.835,1.9145,0;-5.5446,2.8882,0;

Duplicates ChEBI177673_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.sdf

Formula	C₁₁H₂₁N₂O₄
MW	245.3
InChIKey	IQJNNRJVMZAVJZ-XGGWNFIMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-1.0673
PSA	118.85
MR	67.3951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.96766
PM7_Total_Energy_ev	-3181.96827
PM7_Electronic_Energy_ev	-22863.90505
PM7_Dipole_Debye	5.256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.197
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	246.77
PM7_COSMO_Volue_cubic_ang	295.69
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	13.197
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-8.5115
PM7_Electronigativity_ev	8.5115
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	7.730832595240636
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-yl]-4,4-dimethyl-5-oxo-pentanoate
SMILES	C(=O)(C1CC(C[NH2+]1)O)C(C)(C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O[C@H]1C[NH2+][C@@H](C1)C(=O)C(C[C@@H](C(=O)O)[NH3+])(C)C
InChI	1/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/p+1/fC11H21N2O4/h12-13H/q+1
InChI_3D	1S/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/p+2/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,15,16/E:(1,2)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCN+N+OOO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s1s7s8s9;s4s5;s10;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s13;s17;s12;s13;/rC:-1.9056,.241,0;-4.9199,1.1971,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.126,1.6379,0;-3.3026,.0206,0;-3.523,1.4175,0;-4.3316,2.0058,0;-2.7143,.8292,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-4.5137,.2833,0;-5.9144,1.3022,0;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;-1.7217,1.3438,0;-2.5304,1.932,0;-1.8319,2.0422,0;-3.7069,.3147,0;-2.8982,-.2736,0;-3.5967,-.3838,0;-3.8171,1.0132,0;-3.2288,1.8218,0;-4.0375,2.4101,0;.1654,1.9134,0;-4.8462,2.9984,0;-5.4344,2.1897,0;2.8664,-.8424,0;.835,1.9145,0;-5.5446,2.8882,0;
Duplicates	ChEBI177673_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p7.sdf