CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193807 (107129)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey XJGDGXRVRYSYDH-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 0.45

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.53721

PM7_Total_Energy_ev -2503.14677

PM7_Electronic_Energy_ev -13533.97142

PM7_Dipole_Debye 2.68416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 256.62

PM7_COSMO_Volue_cubic_ang 257.88

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 2.257329785487578

OPENEYE_Name 2-[[(3~{E},5~{E})-octa-3,5-dienoyl]amino]acetic acid

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

Canonical_SMILES CC/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/h3-6H,2,7-8H2,1H3,(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/h3-6H,2,7-8H2,1H3,(H,11,12)(H,13,14)/b4-3+,6-5+

AuxInfo 1/1/N:7,9,4,2,1,3,8,10,5,6,11,12,13,14/E:(13,14)/F:7,9,4,2,1,3,8,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3s5;s4s7;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,.866,0;-1.5,-.866,0;.5,2.5981,0;1,5.1962,0;-2.5,-2.5981,0;0,1.7321,0;-2,-1.7321,0;.5,4.3301,0;0,3.4641,0;1.5,2.5981,0;2,5.1962,0;.5,6.0622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;.933,4.0801,0;.067,4.5801,0;-.5,3.4641,0;.75,6.4952,0;

Duplicates ChEBI193807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	XJGDGXRVRYSYDH-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	0.45
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.53721
PM7_Total_Energy_ev	-2503.14677
PM7_Electronic_Energy_ev	-13533.97142
PM7_Dipole_Debye	2.68416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	256.62
PM7_COSMO_Volue_cubic_ang	257.88
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	2.257329785487578
OPENEYE_Name	2-[[(3~{E},5~{E})-octa-3,5-dienoyl]amino]acetic acid
SMILES	C(=CCC(=O)NCC(=O)O)C=CCC
Canonical_SMILES	CC/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/h3-6H,2,7-8H2,1H3,(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/h3-6H,2,7-8H2,1H3,(H,11,12)(H,13,14)/b4-3+,6-5+
AuxInfo	1/1/N:7,9,4,2,1,3,8,10,5,6,11,12,13,14/E:(13,14)/F:7,9,4,2,1,3,8,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3s5;s4s7;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,.866,0;-1.5,-.866,0;.5,2.5981,0;1,5.1962,0;-2.5,-2.5981,0;0,1.7321,0;-2,-1.7321,0;.5,4.3301,0;0,3.4641,0;1.5,2.5981,0;2,5.1962,0;.5,6.0622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;.933,4.0801,0;.067,4.5801,0;-.5,3.4641,0;.75,6.4952,0;
Duplicates	ChEBI193807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193807.sdf