CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19418_s0_t1 (7134)

Formula C₈H₉NO₆

MW 215.16

InChIKey WWADORNBNIVUPU-FCMHLBETNA-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 2

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 -1.11

logP -1.0024

PSA 124.26

MR 49.1604

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.72438

PM7_Total_Energy_ev -3063.78217

PM7_Electronic_Energy_ev -16467.76261

PM7_Dipole_Debye 6.28816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.05

PM7_LUMO_Energy_ev 5.868

PM7_COSMO_Area_square_ang 223.75

PM7_COSMO_Volue_cubic_ang 238.95

PM7_Electron_Affinity_ev -5.868

PM7_Ionization_Energy_ev 2.05

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev 1.909

PM7_Electronigativity_ev -1.909

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 0.46025271533215456

OPENEYE_Name (2~{S},3~{R})-2-[(~{E})-acetyliminomethyl]-3-(hydroxymethyl)butanedioate

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

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

InChI 1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,5-6,10H,3H2,1H3,(H,12,13)(H,14,15)/p-2/fC8H9NO6/q-2

InChI_3D 1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,5-6,10H,3H2,1H3,(H,12,13)(H,14,15)/b9-2+/t5-,6+/m1/s1

AuxInfo 1/1/N:6,1,7,4,2,8,3,5,9,15,13,10,12,11,14/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCNOOO-OO-OHHHHHHHHH/rB:s1;s2;;;s4;;s2s5s7;w1s4;d3;d5;s3;d4;s5;s7;s1;s2;s6;s6;s6;s7;s7;s8;s15;/rC:;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;-1.866,-1.2321,0;1,1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,.866,0;.366,-2.366,0;-2.866,-1.2321,0;1.2321,-.866,0;-.5,2.5981,0;-1.366,-2.0981,0;-3.0981,.634,0;.5,0,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-2.4821,-.299,0;-1.9821,.567,0;-1.116,.067,0;-3.5311,.384,0;

Duplicates ChEBI19418_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.sdf

Formula	C₈H₉NO₆
MW	215.16
InChIKey	WWADORNBNIVUPU-FCMHLBETNA-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	2
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	-1.11
logP	-1.0024
PSA	124.26
MR	49.1604
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.72438
PM7_Total_Energy_ev	-3063.78217
PM7_Electronic_Energy_ev	-16467.76261
PM7_Dipole_Debye	6.28816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.05
PM7_LUMO_Energy_ev	5.868
PM7_COSMO_Area_square_ang	223.75
PM7_COSMO_Volue_cubic_ang	238.95
PM7_Electron_Affinity_ev	-5.868
PM7_Ionization_Energy_ev	2.05
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	1.909
PM7_Electronigativity_ev	-1.909
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	0.46025271533215456
OPENEYE_Name	(2~{S},3~{R})-2-[(~{E})-acetyliminomethyl]-3-(hydroxymethyl)butanedioate
SMILES	C(=NC(=O)C)C(C(=O)[O-])C(C(=O)[O-])CO
Canonical_SMILES	OC[C@@H]([C@H](C(=O)O)/C=N/C(=O)C)C(=O)O
InChI	1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,5-6,10H,3H2,1H3,(H,12,13)(H,14,15)/p-2/fC8H9NO6/q-2
InChI_3D	1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,5-6,10H,3H2,1H3,(H,12,13)(H,14,15)/b9-2+/t5-,6+/m1/s1
AuxInfo	1/1/N:6,1,7,4,2,8,3,5,9,15,13,10,12,11,14/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCNOOO-OO-OHHHHHHHHH/rB:s1;s2;;;s4;;s2s5s7;w1s4;d3;d5;s3;d4;s5;s7;s1;s2;s6;s6;s6;s7;s7;s8;s15;/rC:;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;-1.866,-1.2321,0;1,1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,.866,0;.366,-2.366,0;-2.866,-1.2321,0;1.2321,-.866,0;-.5,2.5981,0;-1.366,-2.0981,0;-3.0981,.634,0;.5,0,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-2.4821,-.299,0;-1.9821,.567,0;-1.116,.067,0;-3.5311,.384,0;
Duplicates	ChEBI19418_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19418_s0_t1.sdf