CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193292 (106655)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey ALNNZFFDANFOIM-KZZMUEETNA-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 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.59327

PM7_Total_Energy_ev -2503.095

PM7_Electronic_Energy_ev -13776.25569

PM7_Dipole_Debye 2.64844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev 0.51

PM7_COSMO_Area_square_ang 255.61

PM7_COSMO_Volue_cubic_ang 259.37

PM7_Electron_Affinity_ev -0.51

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 2.0528781407035175

OPENEYE_Name 2-[[(3~{E},6~{E})-octa-3,6-dienoyl]amino]acetic acid

SMILES C(=CCC=CCC(=O)NCC(=O)O)C

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14)/b3-2+,6-5+

AuxInfo 1/1/N:7,1,2,8,3,4,9,10,5,6,11,12,13,14/E:(13,14)/F:7,1,2,8,3,4,9,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2s3;s4s5;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;1,-5.1962,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;.5,-6.0622,0;2.5,-7.7942,0;4,-6.9282,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.25,-4.7631,0;4.25,-7.3612,0;

Duplicates ChEBI193292

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	ALNNZFFDANFOIM-KZZMUEETNA-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	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.59327
PM7_Total_Energy_ev	-2503.095
PM7_Electronic_Energy_ev	-13776.25569
PM7_Dipole_Debye	2.64844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	0.51
PM7_COSMO_Area_square_ang	255.61
PM7_COSMO_Volue_cubic_ang	259.37
PM7_Electron_Affinity_ev	-0.51
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	2.0528781407035175
OPENEYE_Name	2-[[(3~{E},6~{E})-octa-3,6-dienoyl]amino]acetic acid
SMILES	C(=CCC=CCC(=O)NCC(=O)O)C
Canonical_SMILES	C/C=C/C/C=C/CC(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14)/b3-2+,6-5+
AuxInfo	1/1/N:7,1,2,8,3,4,9,10,5,6,11,12,13,14/E:(13,14)/F:7,1,2,8,3,4,9,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2s3;s4s5;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;1,-5.1962,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;.5,-6.0622,0;2.5,-7.7942,0;4,-6.9282,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.25,-4.7631,0;4.25,-7.3612,0;
Duplicates	ChEBI193292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193292.sdf