CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193800 (107120)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey BHIHEHFUVUEBEG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 1.4573

PSA 66.73

MR 55.3668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.88716

PM7_Total_Energy_ev -2502.27765

PM7_Electronic_Energy_ev -13705.85813

PM7_Dipole_Debye 3.62312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 253.51

PM7_COSMO_Volue_cubic_ang 257.98

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 3.1566653260869564

OPENEYE_Name 2-[(~{E})-[(~{E})-1-formylhept-4-enylidene]amino]acetic acid

SMILES C(=CCCC(=NCC(=O)O)C=O)CC

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h3-4,8H,2,5-7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h3-4,8H,2,5-7H2,1H3,(H,13,14)/b4-3+,11-9+

AuxInfo 1/1/N:6,7,1,2,8,9,10,3,4,5,11,12,13,14/E:(13,14)/F:6,7,1,2,8,9,10,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1s6;s2;s4s8;s5;w4s10;d3;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;3,-1.7321,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-2.5981,0;2,-3.4641,0;-.5,-4.3301,0;4,-1.7321,0;2.5,-.866,0;.5,0,0;-1,-.866,0;.75,-4.7631,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.933,-2.8481,0;2.067,-2.3481,0;2.75,-.433,0;

Duplicates ChEBI193800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	BHIHEHFUVUEBEG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	1.4573
PSA	66.73
MR	55.3668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.88716
PM7_Total_Energy_ev	-2502.27765
PM7_Electronic_Energy_ev	-13705.85813
PM7_Dipole_Debye	3.62312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	253.51
PM7_COSMO_Volue_cubic_ang	257.98
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	3.1566653260869564
OPENEYE_Name	2-[(~{E})-[(~{E})-1-formylhept-4-enylidene]amino]acetic acid
SMILES	C(=CCCC(=NCC(=O)O)C=O)CC
Canonical_SMILES	CC/C=C/CC/C(=NCC(=O)O)/C=O
InChI	1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h3-4,8H,2,5-7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h3-4,8H,2,5-7H2,1H3,(H,13,14)/b4-3+,11-9+
AuxInfo	1/1/N:6,7,1,2,8,9,10,3,4,5,11,12,13,14/E:(13,14)/F:6,7,1,2,8,9,10,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1s6;s2;s4s8;s5;w4s10;d3;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;3,-1.7321,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-2.5981,0;2,-3.4641,0;-.5,-4.3301,0;4,-1.7321,0;2.5,-.866,0;.5,0,0;-1,-.866,0;.75,-4.7631,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.933,-2.8481,0;2.067,-2.3481,0;2.75,-.433,0;
Duplicates	ChEBI193800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193800.sdf