CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193282 (106646)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey XUOFUOHNFITKNA-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 9

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 0.52

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.55845

PM7_Total_Energy_ev -2502.85228

PM7_Electronic_Energy_ev -13973.53586

PM7_Dipole_Debye 2.75179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 245.51

PM7_COSMO_Volue_cubic_ang 262.89

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 10.028

PM7_Global_Hardness_ev 5.014

PM7_Global_Softness_ev 0.1994415636218588

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.2535

PM7_Electrophilicity_ev 2.478083865177503

OPENEYE_Name 2-[[(2~{E})-octa-2,7-dienoyl]amino]acetic acid

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

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,6-7H,1,3-5,8H2,(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/h2,6-7H,1,3-5,8H2,(H,11,12)(H,13,14)/b7-6+

AuxInfo 1/1/N:1,3,7,10,8,4,2,9,5,6,11,12,13,14/E:(13,14)/F:1,3,7,10,8,4,2,9,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;w2;s2;;s3;s4;s6;s7s8;s5s9;d5;d6;s6;s1;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;4.5,4.3301,0;6.5,6.0622,0;1.5,.866,0;2.5,2.5981,0;6,5.1962,0;2,1.7321,0;5.5,4.3301,0;4,5.1962,0;7.5,6.0622,0;6,6.9282,0;-.25,-.433,0;-.25,.433,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;6.433,4.9462,0;5.567,5.4462,0;1.567,1.9821,0;2.433,1.4821,0;5.75,3.8971,0;6.25,7.3612,0;

Duplicates ChEBI193282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	XUOFUOHNFITKNA-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	9
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	0.52
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.55845
PM7_Total_Energy_ev	-2502.85228
PM7_Electronic_Energy_ev	-13973.53586
PM7_Dipole_Debye	2.75179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	245.51
PM7_COSMO_Volue_cubic_ang	262.89
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	10.028
PM7_Global_Hardness_ev	5.014
PM7_Global_Softness_ev	0.1994415636218588
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.2535
PM7_Electrophilicity_ev	2.478083865177503
OPENEYE_Name	2-[[(2~{E})-octa-2,7-dienoyl]amino]acetic acid
SMILES	C=CCCCC=CC(=O)NCC(=O)O
Canonical_SMILES	C=CCCC/C=C/C(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,6-7H,1,3-5,8H2,(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/h2,6-7H,1,3-5,8H2,(H,11,12)(H,13,14)/b7-6+
AuxInfo	1/1/N:1,3,7,10,8,4,2,9,5,6,11,12,13,14/E:(13,14)/F:1,3,7,10,8,4,2,9,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;w2;s2;;s3;s4;s6;s7s8;s5s9;d5;d6;s6;s1;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;4.5,4.3301,0;6.5,6.0622,0;1.5,.866,0;2.5,2.5981,0;6,5.1962,0;2,1.7321,0;5.5,4.3301,0;4,5.1962,0;7.5,6.0622,0;6,6.9282,0;-.25,-.433,0;-.25,.433,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;6.433,4.9462,0;5.567,5.4462,0;1.567,1.9821,0;2.433,1.4821,0;5.75,3.8971,0;6.25,7.3612,0;
Duplicates	ChEBI193282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193282.sdf