CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189820_s0_p7_t0 (103965)

Formula C₁₁H₁₂N₂O₅

MW 252.23

InChIKey PIJUAYKLMIQQRF-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.3

logP -1.4393

PSA 128.18

MR 61.0676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.63316

PM7_Total_Energy_ev -3360.57251

PM7_Electronic_Energy_ev -19694.11896

PM7_Dipole_Debye 10.1617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -2.475

PM7_COSMO_Area_square_ang 265.88

PM7_COSMO_Volue_cubic_ang 280.58

PM7_Electron_Affinity_ev 2.475

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 6.854

PM7_Global_Hardness_ev 3.427

PM7_Global_Softness_ev 0.29180040852057193

PM7_Chemical_Potential_ev -5.902

PM7_Electronigativity_ev 5.902

PM7_Back_Donation_Energy_ev -0.85675

PM7_Electrophilicity_ev 5.082229938721914

OPENEYE_Name (2~{R})-2-azaniumyl-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-5-oxo-pentanoate

SMILES C1=CC(=O)C(=O)C=C1NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(NC1=CC(=O)C(=O)C=C1)CC[C@H](C(=O)O)[NH3+]

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

InChI_3D 1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/p+1/t7-/m1/s1

AuxInfo 1/1/N:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,17,18/E:(17,18)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;s7;s9;s8s10;s11;s4s7;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;4.8285,-1.6422,0;2.5966,-1.505,0;3.4619,-2.0063,0;4.3272,-2.5075,0;5.1925,-3.0088,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;.8646,-1.5025,0;4.3298,-.7755,0;5.8285,-1.6437,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8473,-1.0724,0;2.346,-1.9377,0;3.7126,-1.5736,0;3.2113,-2.4389,0;4.0766,-2.9402,0;4.9419,-3.4414,0;5.4432,-2.5761,0;2.1662,.2456,0;5.6252,-3.2594,0;

Duplicates ChEBI189820_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.sdf

Formula	C₁₁H₁₂N₂O₅
MW	252.23
InChIKey	PIJUAYKLMIQQRF-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.3
logP	-1.4393
PSA	128.18
MR	61.0676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.63316
PM7_Total_Energy_ev	-3360.57251
PM7_Electronic_Energy_ev	-19694.11896
PM7_Dipole_Debye	10.1617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-2.475
PM7_COSMO_Area_square_ang	265.88
PM7_COSMO_Volue_cubic_ang	280.58
PM7_Electron_Affinity_ev	2.475
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	6.854
PM7_Global_Hardness_ev	3.427
PM7_Global_Softness_ev	0.29180040852057193
PM7_Chemical_Potential_ev	-5.902
PM7_Electronigativity_ev	5.902
PM7_Back_Donation_Energy_ev	-0.85675
PM7_Electrophilicity_ev	5.082229938721914
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-5-oxo-pentanoate
SMILES	C1=CC(=O)C(=O)C=C1NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(NC1=CC(=O)C(=O)C=C1)CC[C@H](C(=O)O)[NH3+]
InChI	1/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/f/h12-13H
InChI_3D	1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/p+1/t7-/m1/s1
AuxInfo	1/1/N:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,17,18/E:(17,18)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;s7;s9;s8s10;s11;s4s7;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;4.8285,-1.6422,0;2.5966,-1.505,0;3.4619,-2.0063,0;4.3272,-2.5075,0;5.1925,-3.0088,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;.8646,-1.5025,0;4.3298,-.7755,0;5.8285,-1.6437,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8473,-1.0724,0;2.346,-1.9377,0;3.7126,-1.5736,0;3.2113,-2.4389,0;4.0766,-2.9402,0;4.9419,-3.4414,0;5.4432,-2.5761,0;2.1662,.2456,0;5.6252,-3.2594,0;
Duplicates	ChEBI189820_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p7_t0.sdf