CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180591 (96393)

Formula C₆H₉NO₅

MW 175.14

InChIKey FOCKMBBVQYRNGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP -0.6652

PSA 74.19

MR 38.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.19417

PM7_Total_Energy_ev -2519.06681

PM7_Electronic_Energy_ev -12280.70326

PM7_Dipole_Debye 1.9952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 207.41

PM7_COSMO_Volue_cubic_ang 200.02

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -5.5725

PM7_Electronigativity_ev 5.5725

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 3.1605858778625953

OPENEYE_Name dimethyl 2-methoxyiminopropanedioate

SMILES C(=NOC)(C(=O)OC)C(=O)OC

Canonical_SMILES CON=C(C(=O)OC)C(=O)OC

InChI 1/C6H9NO5/c1-10-5(8)4(7-12-3)6(9)11-2/h1-3H3

InChI_3D 1S/C6H9NO5/c1-10-5(8)4(7-12-3)6(9)11-2/h1-3H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(1,2)(5,6)(8,9)(10,11)/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:s1;s1;;;;d1;d2;d3;s2s4;s3s5;s6s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;1,1.7321,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,.866,0;-1.5,-.866,0;0,1.7321,0;1.5,-.866,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;2.5,-1.366,0;3,-.866,0;2.5,-.366,0;

Duplicates ChEBI180591

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	FOCKMBBVQYRNGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	-0.6652
PSA	74.19
MR	38.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.19417
PM7_Total_Energy_ev	-2519.06681
PM7_Electronic_Energy_ev	-12280.70326
PM7_Dipole_Debye	1.9952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	207.41
PM7_COSMO_Volue_cubic_ang	200.02
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-5.5725
PM7_Electronigativity_ev	5.5725
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	3.1605858778625953
OPENEYE_Name	dimethyl 2-methoxyiminopropanedioate
SMILES	C(=NOC)(C(=O)OC)C(=O)OC
Canonical_SMILES	CON=C(C(=O)OC)C(=O)OC
InChI	1/C6H9NO5/c1-10-5(8)4(7-12-3)6(9)11-2/h1-3H3
InChI_3D	1S/C6H9NO5/c1-10-5(8)4(7-12-3)6(9)11-2/h1-3H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(1,2)(5,6)(8,9)(10,11)/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:s1;s1;;;;d1;d2;d3;s2s4;s3s5;s6s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;1,1.7321,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,.866,0;-1.5,-.866,0;0,1.7321,0;1.5,-.866,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;2.5,-1.366,0;3,-.866,0;2.5,-.366,0;
Duplicates	ChEBI180591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180591.sdf