CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16253_t0 (5491)

Formula C₇H₉NO₅

MW 187.15

InChIKey CPBSBMPDIRRVGP-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -0.0434

PSA 103.7

MR 41.8343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.30182

PM7_Total_Energy_ev -2645.31026

PM7_Electronic_Energy_ev -13150.50912

PM7_Dipole_Debye 1.90727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 209.99

PM7_COSMO_Volue_cubic_ang 209.39

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 3.1030563516653755

OPENEYE_Name (2~{Z})-2-(acetamidomethylene)butanedioic acid

SMILES C(=C(C(=O)O)CC(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N/C=C(C(=O)O)/CC(=O)O

InChI 1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-

AuxInfo 1/1/N:6,7,1,4,2,5,3,8,10,11,13,9,12/E:(10,11)(12,13)/F:6,7,1,4,2,5,3,8,10,13,11,12,9/rA:22nCCCCCCCNOOOOOHHHHHHHHH/rB:w1;s2;;;s4;s2s5;s1s4;d3;d4;d5;s3;s5;s1;s6;s6;s6;s7;s7;s8;s12;s13;/rC:;-.5,-.866,0;0,-1.7321,0;0,1.7321,0;-2.5,-.866,0;1,1.7321,0;-1.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-.5,2.5981,0;-3,0,0;1,-1.7321,0;-3,-1.7321,0;.5,0,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-1,.866,0;1.25,-2.1651,0;-3.5,-1.732,0;

Duplicates ChEBI16253_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.sdf

Formula	C₇H₉NO₅
MW	187.15
InChIKey	CPBSBMPDIRRVGP-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-0.0434
PSA	103.7
MR	41.8343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.30182
PM7_Total_Energy_ev	-2645.31026
PM7_Electronic_Energy_ev	-13150.50912
PM7_Dipole_Debye	1.90727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	209.99
PM7_COSMO_Volue_cubic_ang	209.39
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	3.1030563516653755
OPENEYE_Name	(2~{Z})-2-(acetamidomethylene)butanedioic acid
SMILES	C(=C(C(=O)O)CC(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N/C=C(C(=O)O)/CC(=O)O
InChI	1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-
AuxInfo	1/1/N:6,7,1,4,2,5,3,8,10,11,13,9,12/E:(10,11)(12,13)/F:6,7,1,4,2,5,3,8,10,13,11,12,9/rA:22nCCCCCCCNOOOOOHHHHHHHHH/rB:w1;s2;;;s4;s2s5;s1s4;d3;d4;d5;s3;s5;s1;s6;s6;s6;s7;s7;s8;s12;s13;/rC:;-.5,-.866,0;0,-1.7321,0;0,1.7321,0;-2.5,-.866,0;1,1.7321,0;-1.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-.5,2.5981,0;-3,0,0;1,-1.7321,0;-3,-1.7321,0;.5,0,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-1,.866,0;1.25,-2.1651,0;-3.5,-1.732,0;
Duplicates	ChEBI16253_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t0.sdf