CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193805 (107127)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey VWZTYDADYLNJHI-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 -119.15155

PM7_Total_Energy_ev -2503.06539

PM7_Electronic_Energy_ev -13835.30817

PM7_Dipole_Debye 2.74959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 252.02

PM7_COSMO_Volue_cubic_ang 260.97

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.3781438928168868

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

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

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

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

AuxInfo 1/1/N:7,3,4,9,8,2,1,10,5,6,11,12,13,14/E:(13,14)/F:7,3,4,9,8,2,1,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s3;s2;s4s8;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-4,-1.7321,0;-3.5,-.866,0;-.5,.866,0;-1,3.4641,0;-5,-1.7321,0;-1.5,-.866,0;-2.5,-.866,0;-.5,2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-.25,-1.299,0;-3.75,-2.1651,0;-3.75,-.433,0;-5,-1.2321,0;-5,-2.2321,0;-5.5,-1.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-.067,2.8481,0;-.933,2.3481,0;.5,1.7321,0;-2.25,3.8971,0;

Duplicates ChEBI193805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	VWZTYDADYLNJHI-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	-119.15155
PM7_Total_Energy_ev	-2503.06539
PM7_Electronic_Energy_ev	-13835.30817
PM7_Dipole_Debye	2.74959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	252.02
PM7_COSMO_Volue_cubic_ang	260.97
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.3781438928168868
OPENEYE_Name	2-[[(2~{E},6~{E})-octa-2,6-dienoyl]amino]acetic acid
SMILES	C(=CCCC=CC)C(=O)NCC(=O)O
Canonical_SMILES	C/C=C/CC/C=C/C(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,6-7H,4-5,8H2,1H3,(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/h2-3,6-7H,4-5,8H2,1H3,(H,11,12)(H,13,14)/b3-2+,7-6+
AuxInfo	1/1/N:7,3,4,9,8,2,1,10,5,6,11,12,13,14/E:(13,14)/F:7,3,4,9,8,2,1,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s3;s2;s4s8;s6;s5s10;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-4,-1.7321,0;-3.5,-.866,0;-.5,.866,0;-1,3.4641,0;-5,-1.7321,0;-1.5,-.866,0;-2.5,-.866,0;-.5,2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-.25,-1.299,0;-3.75,-2.1651,0;-3.75,-.433,0;-5,-1.2321,0;-5,-2.2321,0;-5.5,-1.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-.067,2.8481,0;-.933,2.3481,0;.5,1.7321,0;-2.25,3.8971,0;
Duplicates	ChEBI193805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193805.sdf