CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193806 (107128)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey JJIQYDHNEZLYDU-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 2.77

logP 1.4796

PSA 66.4

MR 53.1895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.51611

PM7_Total_Energy_ev -2502.48237

PM7_Electronic_Energy_ev -14342.66969

PM7_Dipole_Debye 3.3051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 239.25

PM7_COSMO_Volue_cubic_ang 261.07

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.244630300447475

OPENEYE_Name 2-(octa-3,4-dienoylamino)acetic acid

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

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

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4,6H,2-3,7-8H2,1H3,(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/h4,6H,2-3,7-8H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:6,10,8,3,1,2,7,9,4,5,11,12,13,14/E:(13,14)/F:6,10,8,3,1,2,7,9,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;;s2s4;s3;s5;s6s8;s4s9;d4;d5;s5;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;2,1.7321,0;2.5,4.3301,0;-2.5,2.5981,0;1.5,.866,0;-1.5,.866,0;2,3.4641,0;-2,1.7321,0;1.5,2.5981,0;3,1.7321,0;3.5,4.3301,0;2,5.1962,0;1.25,-.433,0;-1.25,-.433,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;1.067,1.116,0;1.933,.616,0;-1.067,1.116,0;-1.933,.616,0;2.433,3.2141,0;1.567,3.7141,0;-2.433,1.4821,0;-1.567,1.9821,0;1,2.5981,0;2.25,5.6292,0;

Duplicates ChEBI193806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	JJIQYDHNEZLYDU-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	2.77
logP	1.4796
PSA	66.4
MR	53.1895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.51611
PM7_Total_Energy_ev	-2502.48237
PM7_Electronic_Energy_ev	-14342.66969
PM7_Dipole_Debye	3.3051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	239.25
PM7_COSMO_Volue_cubic_ang	261.07
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.244630300447475
OPENEYE_Name	2-(octa-3,4-dienoylamino)acetic acid
SMILES	C(=CCC(=O)NCC(=O)O)=CCCC
Canonical_SMILES	CCCC=C=CCC(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4,6H,2-3,7-8H2,1H3,(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/h4,6H,2-3,7-8H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:6,10,8,3,1,2,7,9,4,5,11,12,13,14/E:(13,14)/F:6,10,8,3,1,2,7,9,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;;s2s4;s3;s5;s6s8;s4s9;d4;d5;s5;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;2,1.7321,0;2.5,4.3301,0;-2.5,2.5981,0;1.5,.866,0;-1.5,.866,0;2,3.4641,0;-2,1.7321,0;1.5,2.5981,0;3,1.7321,0;3.5,4.3301,0;2,5.1962,0;1.25,-.433,0;-1.25,-.433,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;1.067,1.116,0;1.933,.616,0;-1.067,1.116,0;-1.933,.616,0;2.433,3.2141,0;1.567,3.7141,0;-2.433,1.4821,0;-1.567,1.9821,0;1,2.5981,0;2.25,5.6292,0;
Duplicates	ChEBI193806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193806.sdf