CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2065_s0_p7 (451)

Formula C₁₁H₁₂N₂O₅

MW 252.23

InChIKey LSTOUSIIVKMJBU-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.26

logP -0.0627

PSA 131.34

MR 63.9051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.76373

PM7_Total_Energy_ev -3361.21989

PM7_Electronic_Energy_ev -20756.76974

PM7_Dipole_Debye 13.10269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 253.84

PM7_COSMO_Volue_cubic_ang 277.55

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 2.692781493588132

OPENEYE_Name (2~{S})-2-azaniumyl-4-(2-formamido-5-hydroxy-phenyl)-4-oxo-butanoate

SMILES c1cc(cc(c1NC=O)C(=O)CC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=CNc1ccc(cc1C(=O)C[C@@H](C(=O)O)[NH3+])O

InChI 1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h12-13H

InChI_3D 1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/p+1/t8-/m0/s1

AuxInfo 1/1/N:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,16,18/E:(17,18)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s8;s9s10;s11;s5s7;d7;d8;d9;s6;s9;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s17;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;3.965,.127,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;3.4638,-.7383,0;0,3.0104,0;4.965,.1255,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;4.5824,1.0591,0;4.0837,1.9258,0;.433,-1.25,0;-.433,3.2604,0;4.7664,1.7418,0;

Duplicates ChEBI2065_s0_p7;ChEBI36407_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.sdf

Formula	C₁₁H₁₂N₂O₅
MW	252.23
InChIKey	LSTOUSIIVKMJBU-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.26
logP	-0.0627
PSA	131.34
MR	63.9051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.76373
PM7_Total_Energy_ev	-3361.21989
PM7_Electronic_Energy_ev	-20756.76974
PM7_Dipole_Debye	13.10269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	253.84
PM7_COSMO_Volue_cubic_ang	277.55
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	2.692781493588132
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(2-formamido-5-hydroxy-phenyl)-4-oxo-butanoate
SMILES	c1cc(cc(c1NC=O)C(=O)CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=CNc1ccc(cc1C(=O)C[C@@H](C(=O)O)[NH3+])O
InChI	1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h12-13H
InChI_3D	1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/p+1/t8-/m0/s1
AuxInfo	1/1/N:2,1,3,10,7,6,4,11,5,8,9,12,13,14,17,15,16,18/E:(17,18)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s8;s9s10;s11;s5s7;d7;d8;d9;s6;s9;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s17;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;3.965,.127,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;3.4638,-.7383,0;0,3.0104,0;4.965,.1255,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;4.5824,1.0591,0;4.0837,1.9258,0;.433,-1.25,0;-.433,3.2604,0;4.7664,1.7418,0;
Duplicates	ChEBI2065_s0_p7;ChEBI36407_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2065_s0_p7.sdf