CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195520 (108579)

Formula C₈H₉NO₆

MW 215.16

InChIKey JHLSCKRPFIRSSX-SLPPDLRGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -0.5995

PSA 120.77

MR 47.3153

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.85042

PM7_Total_Energy_ev -3064.40472

PM7_Electronic_Energy_ev -15849.30069

PM7_Dipole_Debye 17.54097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.911

PM7_LUMO_Energy_ev 4.737

PM7_COSMO_Area_square_ang 237.06

PM7_COSMO_Volue_cubic_ang 243.99

PM7_Electron_Affinity_ev -4.737

PM7_Ionization_Energy_ev 1.911

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev 1.413

PM7_Electronigativity_ev -1.413

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 0.30032626353790615

OPENEYE_Name (2~{S})-2-(2-oxopropanoylamino)pentanedioate

SMILES C(=O)(C(=O)NC(C(=O)[O-])CCC(=O)[O-])C

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

InChI 1/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/p-2/fC8H9NO6/h9H/q-2

InChI_3D 1S/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/t5-/m0/s1

AuxInfo 1/1/N:5,7,6,1,8,3,2,4,9,12,10,14,13,11,15/E:(11,12)(14,15)/F:m/E:m/rA:24cCCCCCCCCNO-O-OOOOHHHHHHHHH/rB:s1;;;s1;s3;s6;s4s7;s2s8;s3;s4;d1;d2;d3;d4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;-2.366,-3.8301,0;.366,-3.0981,0;-.5,.866,0;-1.866,-2.9641,0;-1.366,-2.0981,0;-.5,-2.5981,0;0,-1.7321,0;-3.366,-3.8301,0;.366,-4.0981,0;1,0,0;-1.5,-.866,0;-1.866,-4.6962,0;1.2321,-2.5981,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.433,-3.2141,0;-2.299,-2.7141,0;-1.116,-1.6651,0;-1.799,-1.8481,0;-.75,-3.0311,0;.5,-1.7321,0;

Duplicates ChEBI195520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.sdf

Formula	C₈H₉NO₆
MW	215.16
InChIKey	JHLSCKRPFIRSSX-SLPPDLRGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-0.5995
PSA	120.77
MR	47.3153
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.85042
PM7_Total_Energy_ev	-3064.40472
PM7_Electronic_Energy_ev	-15849.30069
PM7_Dipole_Debye	17.54097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.911
PM7_LUMO_Energy_ev	4.737
PM7_COSMO_Area_square_ang	237.06
PM7_COSMO_Volue_cubic_ang	243.99
PM7_Electron_Affinity_ev	-4.737
PM7_Ionization_Energy_ev	1.911
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	1.413
PM7_Electronigativity_ev	-1.413
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	0.30032626353790615
OPENEYE_Name	(2~{S})-2-(2-oxopropanoylamino)pentanedioate
SMILES	C(=O)(C(=O)NC(C(=O)[O-])CCC(=O)[O-])C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)C(=O)C
InChI	1/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/p-2/fC8H9NO6/h9H/q-2
InChI_3D	1S/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/t5-/m0/s1
AuxInfo	1/1/N:5,7,6,1,8,3,2,4,9,12,10,14,13,11,15/E:(11,12)(14,15)/F:m/E:m/rA:24cCCCCCCCCNO-O-OOOOHHHHHHHHH/rB:s1;;;s1;s3;s6;s4s7;s2s8;s3;s4;d1;d2;d3;d4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;-2.366,-3.8301,0;.366,-3.0981,0;-.5,.866,0;-1.866,-2.9641,0;-1.366,-2.0981,0;-.5,-2.5981,0;0,-1.7321,0;-3.366,-3.8301,0;.366,-4.0981,0;1,0,0;-1.5,-.866,0;-1.866,-4.6962,0;1.2321,-2.5981,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.433,-3.2141,0;-2.299,-2.7141,0;-1.116,-1.6651,0;-1.799,-1.8481,0;-.75,-3.0311,0;.5,-1.7321,0;
Duplicates	ChEBI195520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195520.sdf