CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194030_p0 (107363)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey JSJYNNKQRRXXKP-NDKGDYFDNA-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 5

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 3.24

logP 1.5024

PSA 66.4

MR 53.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.23618

PM7_Total_Energy_ev -2502.4242

PM7_Electronic_Energy_ev -13570.1996

PM7_Dipole_Debye 4.53765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 257.8

PM7_COSMO_Volue_cubic_ang 256.54

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.472022707255312

OPENEYE_Name 2-[1-(2-oxoethenylidene)hexylamino]acetic acid

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

Canonical_SMILES CCCCCC(=C=C=O)NCC(=O)O

InChI 1/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)

AuxInfo 1/1/N:5,8,10,9,6,1,2,7,3,4,11,12,13,14/E:(13,14)/F:5,8,10,9,6,1,2,7,3,4,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;s3;s4;s5;s6;s8s9;s3s7;d2;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;-.5,-2.5981,0;-4.9641,-1.134,0;-1.5,.866,0;-1,-1.7321,0;-4.0981,-.634,0;-2.366,.366,0;-3.2321,-.134,0;-1.5,-.866,0;2,0,0;.5,-2.5981,0;-1,-3.4641,0;-4.7141,-1.567,0;-5.2141,-.701,0;-5.3971,-1.384,0;-1.75,1.299,0;-1.067,1.116,0;-.567,-1.4821,0;-1.433,-1.9821,0;-4.3481,-.201,0;-3.8481,-1.067,0;-2.116,-.067,0;-2.616,.799,0;-3.4821,.299,0;-2.9821,-.567,0;-2,-.866,0;-.75,-3.8971,0;

Duplicates ChEBI194030_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	JSJYNNKQRRXXKP-NDKGDYFDNA-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	5
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	3.24
logP	1.5024
PSA	66.4
MR	53.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.23618
PM7_Total_Energy_ev	-2502.4242
PM7_Electronic_Energy_ev	-13570.1996
PM7_Dipole_Debye	4.53765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	257.8
PM7_COSMO_Volue_cubic_ang	256.54
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.472022707255312
OPENEYE_Name	2-[1-(2-oxoethenylidene)hexylamino]acetic acid
SMILES	C(=C=O)=C(CCCCC)NCC(=O)O
Canonical_SMILES	CCCCCC(=C=C=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)
AuxInfo	1/1/N:5,8,10,9,6,1,2,7,3,4,11,12,13,14/E:(13,14)/F:5,8,10,9,6,1,2,7,3,4,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;s3;s4;s5;s6;s8s9;s3s7;d2;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;-.5,-2.5981,0;-4.9641,-1.134,0;-1.5,.866,0;-1,-1.7321,0;-4.0981,-.634,0;-2.366,.366,0;-3.2321,-.134,0;-1.5,-.866,0;2,0,0;.5,-2.5981,0;-1,-3.4641,0;-4.7141,-1.567,0;-5.2141,-.701,0;-5.3971,-1.384,0;-1.75,1.299,0;-1.067,1.116,0;-.567,-1.4821,0;-1.433,-1.9821,0;-4.3481,-.201,0;-3.8481,-1.067,0;-2.116,-.067,0;-2.616,.799,0;-3.4821,.299,0;-2.9821,-.567,0;-2,-.866,0;-.75,-3.8971,0;
Duplicates	ChEBI194030_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p0.sdf