CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191173 (105035)

Formula C₉H₁₄N₂O₇

MW 262.22

InChIKey GFPWFSOXDSNMDC-ZUIQYNMXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP -1.6907

PSA 153.03

MR 56.0858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.51655

PM7_Total_Energy_ev -3735.81768

PM7_Electronic_Energy_ev -23317.64496

PM7_Dipole_Debye 3.54088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 264.01

PM7_COSMO_Volue_cubic_ang 294.86

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 2.273380350009511

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

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)/f/h10-11,14,17H

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:5,6,7,1,9,8,3,2,4,10,11,18,12,14,16,13,15,17/E:(14,15)(17,18)/F:5,6,7,1,9,8,3,2,4,10,11,18,12,16,14,13,17,15/rA:32cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s3;;s2s7;s4s6;s1s8;s2s9;d1;d2;d3;d4;s3;s4;s7;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s17;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;1,0,0;-1.7321,1.7321,0;-3.4641,5.7321,0;-.232,4.5981,0;-4.3301,4.2321,0;-1.732,5.4641,0;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;-4.7631,4.4821,0;-1.482,5.8971,0;2.1651,.9821,0;

Duplicates ChEBI191173

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.sdf

Formula	C₉H₁₄N₂O₇
MW	262.22
InChIKey	GFPWFSOXDSNMDC-ZUIQYNMXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	-1.6907
PSA	153.03
MR	56.0858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.51655
PM7_Total_Energy_ev	-3735.81768
PM7_Electronic_Energy_ev	-23317.64496
PM7_Dipole_Debye	3.54088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	264.01
PM7_COSMO_Volue_cubic_ang	294.86
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	2.273380350009511
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]butanedioic acid
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)/f/h10-11,14,17H
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:5,6,7,1,9,8,3,2,4,10,11,18,12,14,16,13,15,17/E:(14,15)(17,18)/F:5,6,7,1,9,8,3,2,4,10,11,18,12,16,14,13,17,15/rA:32cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s3;;s2s7;s4s6;s1s8;s2s9;d1;d2;d3;d4;s3;s4;s7;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s17;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;1,0,0;-1.7321,1.7321,0;-3.4641,5.7321,0;-.232,4.5981,0;-4.3301,4.2321,0;-1.732,5.4641,0;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;-4.7631,4.4821,0;-1.482,5.8971,0;2.1651,.9821,0;
Duplicates	ChEBI191173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191173.sdf