CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193803 (107125)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey FAVDPDFBBBQJQW-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 0.86

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.72975

PM7_Total_Energy_ev -2503.12307

PM7_Electronic_Energy_ev -13234.25342

PM7_Dipole_Debye 3.1505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 258.71

PM7_COSMO_Volue_cubic_ang 255.88

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.8801020798668886

OPENEYE_Name 2-[[(2~{E},4~{E})-octa-2,4-dienoyl]amino]acetic acid

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

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-7H,2-3,8H2,1H3,(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/h4-7H,2-3,8H2,1H3,(H,11,12)(H,13,14)/b5-4+,7-6+

AuxInfo 1/1/N:7,10,8,4,3,1,2,9,5,6,11,12,13,14/E:(13,14)/F:7,10,8,4,3,1,2,9,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s6;s7s8;s5s9;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;.5,-4.3301,0;-3,3.4641,0;-2,1.7321,0;0,-3.4641,0;-2.5,2.5981,0;-.5,-2.5981,0;1,-1.7321,0;0,-5.1962,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-.433,-3.7141,0;.433,-3.2141,0;-2.933,2.3481,0;-2.067,2.8481,0;-1,-2.5981,0;1.75,-4.7631,0;

Duplicates ChEBI193803

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	FAVDPDFBBBQJQW-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	0.86
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.72975
PM7_Total_Energy_ev	-2503.12307
PM7_Electronic_Energy_ev	-13234.25342
PM7_Dipole_Debye	3.1505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	258.71
PM7_COSMO_Volue_cubic_ang	255.88
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.8801020798668886
OPENEYE_Name	2-[[(2~{E},4~{E})-octa-2,4-dienoyl]amino]acetic acid
SMILES	C(=CC(=O)NCC(=O)O)C=CCCC
Canonical_SMILES	CCC/C=C/C=C/C(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-7H,2-3,8H2,1H3,(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/h4-7H,2-3,8H2,1H3,(H,11,12)(H,13,14)/b5-4+,7-6+
AuxInfo	1/1/N:7,10,8,4,3,1,2,9,5,6,11,12,13,14/E:(13,14)/F:7,10,8,4,3,1,2,9,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s6;s7s8;s5s9;d5;d6;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;.5,-4.3301,0;-3,3.4641,0;-2,1.7321,0;0,-3.4641,0;-2.5,2.5981,0;-.5,-2.5981,0;1,-1.7321,0;0,-5.1962,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-1.567,1.9821,0;-2.433,1.4821,0;-.433,-3.7141,0;.433,-3.2141,0;-2.933,2.3481,0;-2.067,2.8481,0;-1,-2.5981,0;1.75,-4.7631,0;
Duplicates	ChEBI193803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193803.sdf