CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190702 (104618)

Formula C₉H₁₂N₂O₇

MW 260.2

InChIKey GFPWFSOXDSNMDC-LMIBBFHJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -1.6907

PSA 153.03

MR 56.0858

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.17445

PM7_Total_Energy_ev -3709.9308

PM7_Electronic_Energy_ev -22449.81553

PM7_Dipole_Debye 17.68449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.07

PM7_LUMO_Energy_ev 6.108

PM7_COSMO_Area_square_ang 258.44

PM7_COSMO_Volue_cubic_ang 284.14

PM7_Electron_Affinity_ev -6.108

PM7_Ionization_Energy_ev 2.07

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev 2.019

PM7_Electronigativity_ev -2.019

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 0.4984545121056493

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]butanedioate

SMILES C(=O)(C)NC(C(=O)NC(C(=O)[O-])CC(=O)[O-])CO

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)C

InChI 1/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/p-2/fC9H12N2O7/h10-11H/q-2

InChI_3D 1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1

AuxInfo 1/1/N:5,6,7,1,9,8,3,2,4,10,11,18,14,12,16,15,13,17/E:(14,15)(17,18)/F:m/E:m/rA:30cCCCCCCCCCNNO-O-OOOOOHHHHHHHHHHHH/rB:;;;s1;s3;;s2s7;s4s6;s1s8;s2s9;s3;s4;d1;d2;d3;d4;s7;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s18;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-1.232,4.5981,0;-.5,-.866,0;-2.5981,4.2321,0;.866,1.2321,0;0,1.7321,0;-1.7321,3.7321,0;-.5,.866,0;-.866,3.2321,0;-4.3301,4.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-3.4641,5.7321,0;-.232,4.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.3481,4.6651,0;-2.8481,3.799,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.9821,3.299,0;-1,.866,0;-.433,3.4821,0;2.1651,.9821,0;

Duplicates ChEBI190702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.sdf

Formula	C₉H₁₂N₂O₇
MW	260.2
InChIKey	GFPWFSOXDSNMDC-LMIBBFHJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-1.6907
PSA	153.03
MR	56.0858
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.17445
PM7_Total_Energy_ev	-3709.9308
PM7_Electronic_Energy_ev	-22449.81553
PM7_Dipole_Debye	17.68449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.07
PM7_LUMO_Energy_ev	6.108
PM7_COSMO_Area_square_ang	258.44
PM7_COSMO_Volue_cubic_ang	284.14
PM7_Electron_Affinity_ev	-6.108
PM7_Ionization_Energy_ev	2.07
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	2.019
PM7_Electronigativity_ev	-2.019
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	0.4984545121056493
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]butanedioate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)[O-])CC(=O)[O-])CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)C
InChI	1/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/p-2/fC9H12N2O7/h10-11H/q-2
InChI_3D	1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
AuxInfo	1/1/N:5,6,7,1,9,8,3,2,4,10,11,18,14,12,16,15,13,17/E:(14,15)(17,18)/F:m/E:m/rA:30cCCCCCCCCCNNO-O-OOOOOHHHHHHHHHHHH/rB:;;;s1;s3;;s2s7;s4s6;s1s8;s2s9;s3;s4;d1;d2;d3;d4;s7;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s18;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-1.232,4.5981,0;-.5,-.866,0;-2.5981,4.2321,0;.866,1.2321,0;0,1.7321,0;-1.7321,3.7321,0;-.5,.866,0;-.866,3.2321,0;-4.3301,4.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-3.4641,5.7321,0;-.232,4.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.3481,4.6651,0;-2.8481,3.799,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.9821,3.299,0;-1,.866,0;-.433,3.4821,0;2.1651,.9821,0;
Duplicates	ChEBI190702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190702.sdf