CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193388 (106732)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey MCGXHOZUYMVMBX-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

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 0.29

logP 1.7146

PSA 66.4

MR 54.4835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.77571

PM7_Total_Energy_ev -2530.79321

PM7_Electronic_Energy_ev -14910.71518

PM7_Dipole_Debye 2.68576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 243.43

PM7_COSMO_Volue_cubic_ang 269.16

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 10.158

PM7_Global_Hardness_ev 5.079

PM7_Global_Softness_ev 0.19688915140775742

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.26975

PM7_Electrophilicity_ev 2.056905000984446

OPENEYE_Name 2-[[(~{E})-oct-4-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,11,12)(H,13,14)/b5-4+

AuxInfo 1/1/N:5,10,7,2,1,6,8,9,3,4,11,12,13,14/E:(13,14)/F:5,10,7,2,1,6,8,9,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s5s7;s3s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3.5,4.3301,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-3,3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-1,3.4641,0;-3,5.1962,0;-4.5,4.3301,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-2.567,3.7141,0;-3.433,3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,2.1651,0;-4.75,4.7631,0;

Duplicates ChEBI193388

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	MCGXHOZUYMVMBX-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
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	0.29
logP	1.7146
PSA	66.4
MR	54.4835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.77571
PM7_Total_Energy_ev	-2530.79321
PM7_Electronic_Energy_ev	-14910.71518
PM7_Dipole_Debye	2.68576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	243.43
PM7_COSMO_Volue_cubic_ang	269.16
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	10.158
PM7_Global_Hardness_ev	5.079
PM7_Global_Softness_ev	0.19688915140775742
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.26975
PM7_Electrophilicity_ev	2.056905000984446
OPENEYE_Name	2-[[(~{E})-oct-4-enoyl]amino]acetic acid
SMILES	C(=CCCC)CCC(=O)NCC(=O)O
Canonical_SMILES	CCC/C=C/CCC(=O)NCC(=O)O
InChI	1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,11,12)(H,13,14)/b5-4+
AuxInfo	1/1/N:5,10,7,2,1,6,8,9,3,4,11,12,13,14/E:(13,14)/F:5,10,7,2,1,6,8,9,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s5s7;s3s9;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3.5,4.3301,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-3,3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-1,3.4641,0;-3,5.1962,0;-4.5,4.3301,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-2.567,3.7141,0;-3.433,3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,2.1651,0;-4.75,4.7631,0;
Duplicates	ChEBI193388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193388.sdf