CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193814 (107136)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey MUPWSWBISABXLE-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 -145.38061

PM7_Total_Energy_ev -2530.79461

PM7_Electronic_Energy_ev -15119.12465

PM7_Dipole_Debye 3.23465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 237.25

PM7_COSMO_Volue_cubic_ang 267.1

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 10.08

PM7_Global_Hardness_ev 5.04

PM7_Global_Softness_ev 0.1984126984126984

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.26

PM7_Electrophilicity_ev 2.019657142857143

OPENEYE_Name 2-[[(~{E})-oct-5-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4H,2,5-8H2,1H3,(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/h3-4H,2,5-8H2,1H3,(H,11,12)(H,13,14)/b4-3+

AuxInfo 1/1/N:5,6,1,2,7,10,8,9,3,4,11,12,13,14/E:(13,14)/F:5,6,1,2,7,10,8,9,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s4;s7s8;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,-4.3301,0;3.5,-6.0622,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-5.1962,0;.5,-2.5981,0;2.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;4.5,-6.0622,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-3.8971,0;4.75,-6.4952,0;

Duplicates ChEBI193814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	MUPWSWBISABXLE-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	-145.38061
PM7_Total_Energy_ev	-2530.79461
PM7_Electronic_Energy_ev	-15119.12465
PM7_Dipole_Debye	3.23465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	237.25
PM7_COSMO_Volue_cubic_ang	267.1
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	10.08
PM7_Global_Hardness_ev	5.04
PM7_Global_Softness_ev	0.1984126984126984
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.26
PM7_Electrophilicity_ev	2.019657142857143
OPENEYE_Name	2-[[(~{E})-oct-5-enoyl]amino]acetic acid
SMILES	C(=CCCCC(=O)NCC(=O)O)CC
Canonical_SMILES	CC/C=C/CCCC(=O)NCC(=O)O
InChI	1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4H,2,5-8H2,1H3,(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/h3-4H,2,5-8H2,1H3,(H,11,12)(H,13,14)/b4-3+
AuxInfo	1/1/N:5,6,1,2,7,10,8,9,3,4,11,12,13,14/E:(13,14)/F:5,6,1,2,7,10,8,9,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s4;s7s8;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,-4.3301,0;3.5,-6.0622,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-5.1962,0;.5,-2.5981,0;2.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;4.5,-6.0622,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-3.8971,0;4.75,-6.4952,0;
Duplicates	ChEBI193814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193814.sdf