CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187006 (101467)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey JMKMSZNDPGTXAI-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 11

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 1.26

logP 2.1047

PSA 66.4

MR 59.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.62902

PM7_Total_Energy_ev -2680.59996

PM7_Electronic_Energy_ev -15263.45762

PM7_Dipole_Debye 3.07021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.157

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 283.17

PM7_COSMO_Volue_cubic_ang 288.53

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 10.157

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 2.1929811484646446

OPENEYE_Name 2-(non-8-enoylamino)acetic acid

SMILES C=CCCCCCCC(=O)NCC(=O)O

Canonical_SMILES C=CCCCCCCC(=O)NCC(=O)O

InChI 1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2H,1,3-9H2,(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/h2H,1,3-9H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,5,8,10,11,9,6,7,3,4,12,13,14,15/E:(14,15)/F:1,2,5,8,10,11,9,6,7,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8;s9s10;s3s7;d3;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;1,0,0;4.5,6.0622,0;5,8.6603,0;1.5,.866,0;4,5.1962,0;4.5,7.7942,0;2,1.7321,0;3.5,4.3301,0;2.5,2.5981,0;3,3.4641,0;4,6.9282,0;5.5,6.0622,0;6,8.6603,0;4.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,4.9462,0;3.567,5.4462,0;4.933,7.5442,0;4.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;3.933,4.0801,0;3.067,4.5801,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;3.5,6.9282,0;4.75,9.9593,0;

Duplicates ChEBI187006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	JMKMSZNDPGTXAI-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	11
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	1.26
logP	2.1047
PSA	66.4
MR	59.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.62902
PM7_Total_Energy_ev	-2680.59996
PM7_Electronic_Energy_ev	-15263.45762
PM7_Dipole_Debye	3.07021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.157
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	283.17
PM7_COSMO_Volue_cubic_ang	288.53
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	10.157
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	2.1929811484646446
OPENEYE_Name	2-(non-8-enoylamino)acetic acid
SMILES	C=CCCCCCCC(=O)NCC(=O)O
Canonical_SMILES	C=CCCCCCCC(=O)NCC(=O)O
InChI	1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2H,1,3-9H2,(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/h2H,1,3-9H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,5,8,10,11,9,6,7,3,4,12,13,14,15/E:(14,15)/F:1,2,5,8,10,11,9,6,7,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8;s9s10;s3s7;d3;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;1,0,0;4.5,6.0622,0;5,8.6603,0;1.5,.866,0;4,5.1962,0;4.5,7.7942,0;2,1.7321,0;3.5,4.3301,0;2.5,2.5981,0;3,3.4641,0;4,6.9282,0;5.5,6.0622,0;6,8.6603,0;4.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,4.9462,0;3.567,5.4462,0;4.933,7.5442,0;4.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;3.933,4.0801,0;3.067,4.5801,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;3.5,6.9282,0;4.75,9.9593,0;
Duplicates	ChEBI187006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187006.sdf