CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15745_p0_t1 (5136)

Formula C₆H₆NO₃

MW 140.12

InChIKey BDZRJDKCCUVYLF-IQKJMJBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.3357

PSA 78.22

MR 36.0445

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.14603

PM7_Total_Energy_ev -1890.85508

PM7_Electronic_Energy_ev -7738.42553

PM7_Dipole_Debye 9.5369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.22

PM7_LUMO_Energy_ev 2.752

PM7_COSMO_Area_square_ang 175.65

PM7_COSMO_Volue_cubic_ang 166.25

PM7_Electron_Affinity_ev -2.752

PM7_Ionization_Energy_ev 5.22

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -1.234

PM7_Electronigativity_ev 1.234

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 0.19101304565980934

OPENEYE_Name (~{E})-2-imino-6-oxo-hex-3-enoate

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

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

InChI 1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1,3-4,7H,2H2,(H,9,10)/p-1/fC6H6NO3/q-1

InChI_3D 1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1,3-4,7H,2H2,(H,9,10)/b3-1+,7-5-

AuxInfo 1/1/N:2,6,1,3,4,5,7,9,8,10/E:(9,10)/F:m/E:m/rA:16nCCCCCCNO-OOHHHHHH/rB:w1;;s1;s4;s2s3;w4;s5;d3;d5;s1;s2;s3;s6;s6;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;.5,0,0;-1,-.866,0;1,-2.5981,0;.433,-1.4821,0;-.433,-1.9821,0;-1.75,.433,0;

Duplicates ChEBI15745_p0_t1;ChEBI15745_p7_t1;ChEBI57495_p0_t1;ChEBI57495_p7_t1;ChEBI77634_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.sdf

Formula	C₆H₆NO₃
MW	140.12
InChIKey	BDZRJDKCCUVYLF-IQKJMJBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.3357
PSA	78.22
MR	36.0445
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.14603
PM7_Total_Energy_ev	-1890.85508
PM7_Electronic_Energy_ev	-7738.42553
PM7_Dipole_Debye	9.5369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.22
PM7_LUMO_Energy_ev	2.752
PM7_COSMO_Area_square_ang	175.65
PM7_COSMO_Volue_cubic_ang	166.25
PM7_Electron_Affinity_ev	-2.752
PM7_Ionization_Energy_ev	5.22
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-1.234
PM7_Electronigativity_ev	1.234
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	0.19101304565980934
OPENEYE_Name	(~{E})-2-imino-6-oxo-hex-3-enoate
SMILES	C(=CCC=O)C(=N)C(=O)[O-]
Canonical_SMILES	O=CC/C=C/C(=N)C(=O)O
InChI	1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1,3-4,7H,2H2,(H,9,10)/p-1/fC6H6NO3/q-1
InChI_3D	1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1,3-4,7H,2H2,(H,9,10)/b3-1+,7-5-
AuxInfo	1/1/N:2,6,1,3,4,5,7,9,8,10/E:(9,10)/F:m/E:m/rA:16nCCCCCCNO-OOHHHHHH/rB:w1;;s1;s4;s2s3;w4;s5;d3;d5;s1;s2;s3;s6;s6;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;.5,0,0;-1,-.866,0;1,-2.5981,0;.433,-1.4821,0;-.433,-1.9821,0;-1.75,.433,0;
Duplicates	ChEBI15745_p0_t1;ChEBI15745_p7_t1;ChEBI57495_p0_t1;ChEBI57495_p7_t1;ChEBI77634_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t1.sdf