CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193799_t1 (107119)

Formula C₁₀H₁₄NO₃

MW 196.23

InChIKey YEMNGJGFIDEKEH-MJNMNKNYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP 1.4573

PSA 66.73

MR 55.3668

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.9686

PM7_Total_Energy_ev -2490.20298

PM7_Electronic_Energy_ev -13543.48026

PM7_Dipole_Debye 15.67912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.817

PM7_LUMO_Energy_ev 2.328

PM7_COSMO_Area_square_ang 248.15

PM7_COSMO_Volue_cubic_ang 255.61

PM7_Electron_Affinity_ev -2.328

PM7_Ionization_Energy_ev 4.817

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -1.2445

PM7_Electronigativity_ev 1.2445

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 0.2167642057382785

OPENEYE_Name 2-[(~{Z})-[(~{E})-1-formylhept-2-enylidene]amino]acetate

SMILES C(=CC(=NCC(=O)[O-])C=O)CCCC

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/p-1/fC10H14NO3/q-1

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/b6-5+,11-9-

AuxInfo 1/1/N:6,10,8,2,1,7,9,3,4,5,11,12,13,14/E:(13,14)/F:m/E:m/rA:28nCCCCCCCCCCNOOO-HHHHHHHHHHHHHH/rB:s1;;s3;;;w1s4;s2;s5;s6s8;w4s9;d3;d5;s5;s1;s2;s2;s3;s6;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,2.5981,0;0,1.7321,0;2,3.4641,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1.5,2.5981,0;-1.5,-2.5981,0;1,1.7321,0;-1.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,3.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,2.3481,0;1.067,2.8481,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI193799_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.sdf

Formula	C₁₀H₁₄NO₃
MW	196.23
InChIKey	YEMNGJGFIDEKEH-MJNMNKNYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	1.4573
PSA	66.73
MR	55.3668
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.9686
PM7_Total_Energy_ev	-2490.20298
PM7_Electronic_Energy_ev	-13543.48026
PM7_Dipole_Debye	15.67912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.817
PM7_LUMO_Energy_ev	2.328
PM7_COSMO_Area_square_ang	248.15
PM7_COSMO_Volue_cubic_ang	255.61
PM7_Electron_Affinity_ev	-2.328
PM7_Ionization_Energy_ev	4.817
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-1.2445
PM7_Electronigativity_ev	1.2445
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	0.2167642057382785
OPENEYE_Name	2-[(~{Z})-[(~{E})-1-formylhept-2-enylidene]amino]acetate
SMILES	C(=CC(=NCC(=O)[O-])C=O)CCCC
Canonical_SMILES	CCCC/C=C/C(=N/CC(=O)O)/C=O
InChI	1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/p-1/fC10H14NO3/q-1
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/b6-5+,11-9-
AuxInfo	1/1/N:6,10,8,2,1,7,9,3,4,5,11,12,13,14/E:(13,14)/F:m/E:m/rA:28nCCCCCCCCCCNOOO-HHHHHHHHHHHHHH/rB:s1;;s3;;;w1s4;s2;s5;s6s8;w4s9;d3;d5;s5;s1;s2;s2;s3;s6;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,2.5981,0;0,1.7321,0;2,3.4641,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1.5,2.5981,0;-1.5,-2.5981,0;1,1.7321,0;-1.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,3.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,2.3481,0;1.067,2.8481,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI193799_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193799_t1.sdf