CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193443 (106784)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey LNCINQRILYPHAB-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 8

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 1.19

logP 2.1047

PSA 66.4

MR 59.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.90413

PM7_Total_Energy_ev -2680.74471

PM7_Electronic_Energy_ev -16624.07229

PM7_Dipole_Debye 2.88475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev 0.425

PM7_COSMO_Area_square_ang 256.78

PM7_COSMO_Volue_cubic_ang 292.01

PM7_Electron_Affinity_ev -0.425

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 10.27

PM7_Global_Hardness_ev 5.135

PM7_Global_Softness_ev 0.19474196689386564

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.28375

PM7_Electrophilicity_ev 2.160087633885102

OPENEYE_Name 2-[[(~{E})-non-3-enoyl]amino]acetic acid

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

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

InChI 1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/b7-6+

AuxInfo 1/1/N:5,9,11,10,7,2,1,6,8,3,4,12,13,14,15/E:(14,15)/F:5,9,11,10,7,2,1,6,8,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s5;s7;s9s10;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;-.5,-.866,0;-1,1.7321,0;-3,3.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.25,1.299,0;-4.25,3.8971,0;

Duplicates ChEBI193443

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	LNCINQRILYPHAB-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	8
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	1.19
logP	2.1047
PSA	66.4
MR	59.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.90413
PM7_Total_Energy_ev	-2680.74471
PM7_Electronic_Energy_ev	-16624.07229
PM7_Dipole_Debye	2.88475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	0.425
PM7_COSMO_Area_square_ang	256.78
PM7_COSMO_Volue_cubic_ang	292.01
PM7_Electron_Affinity_ev	-0.425
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	10.27
PM7_Global_Hardness_ev	5.135
PM7_Global_Softness_ev	0.19474196689386564
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.28375
PM7_Electrophilicity_ev	2.160087633885102
OPENEYE_Name	2-[[(~{E})-non-3-enoyl]amino]acetic acid
SMILES	C(=CCCCCC)CC(=O)NCC(=O)O
Canonical_SMILES	CCCCC/C=C/CC(=O)NCC(=O)O
InChI	1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/b7-6+
AuxInfo	1/1/N:5,9,11,10,7,2,1,6,8,3,4,12,13,14,15/E:(14,15)/F:5,9,11,10,7,2,1,6,8,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s5;s7;s9s10;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;-.5,-.866,0;-1,1.7321,0;-3,3.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.25,1.299,0;-4.25,3.8971,0;
Duplicates	ChEBI193443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193443.sdf