CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187083 (101533)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey FALRRKWAQAOVCG-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 0.92

logP 2.1047

PSA 66.4

MR 59.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.23001

PM7_Total_Energy_ev -2680.80002

PM7_Electronic_Energy_ev -15233.89764

PM7_Dipole_Debye 3.04803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.501

PM7_COSMO_Area_square_ang 282.57

PM7_COSMO_Volue_cubic_ang 285.92

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 10.16

PM7_Global_Hardness_ev 5.08

PM7_Global_Softness_ev 0.1968503937007874

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.27

PM7_Electrophilicity_ev 2.0637048228346457

OPENEYE_Name 2-[[(~{E})-non-7-enoyl]amino]acetic acid

SMILES C(=CCCCCCC(=O)NCC(=O)O)C

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

InChI 1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-3H,4-9H2,1H3,(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/h2-3H,4-9H2,1H3,(H,12,13)(H,14,15)/b3-2+

AuxInfo 1/1/N:5,1,2,6,9,11,10,7,8,3,4,12,13,14,15/E:(14,15)/F:5,1,2,6,9,11,10,7,8,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6;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;2.5,-6.0622,0;4.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;4,-6.9282,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;3.5,-6.0622,0;2,-6.9282,0;4,-8.6603,0;5.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;3.567,-7.1782,0;4.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-5.6292,0;5.75,-8.2272,0;

Duplicates ChEBI187083

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	FALRRKWAQAOVCG-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	0.92
logP	2.1047
PSA	66.4
MR	59.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.23001
PM7_Total_Energy_ev	-2680.80002
PM7_Electronic_Energy_ev	-15233.89764
PM7_Dipole_Debye	3.04803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.501
PM7_COSMO_Area_square_ang	282.57
PM7_COSMO_Volue_cubic_ang	285.92
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	10.16
PM7_Global_Hardness_ev	5.08
PM7_Global_Softness_ev	0.1968503937007874
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.27
PM7_Electrophilicity_ev	2.0637048228346457
OPENEYE_Name	2-[[(~{E})-non-7-enoyl]amino]acetic acid
SMILES	C(=CCCCCCC(=O)NCC(=O)O)C
Canonical_SMILES	C/C=C/CCCCCC(=O)NCC(=O)O
InChI	1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-3H,4-9H2,1H3,(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/h2-3H,4-9H2,1H3,(H,12,13)(H,14,15)/b3-2+
AuxInfo	1/1/N:5,1,2,6,9,11,10,7,8,3,4,12,13,14,15/E:(14,15)/F:5,1,2,6,9,11,10,7,8,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6;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;2.5,-6.0622,0;4.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;4,-6.9282,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;3.5,-6.0622,0;2,-6.9282,0;4,-8.6603,0;5.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;3.567,-7.1782,0;4.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-5.6292,0;5.75,-8.2272,0;
Duplicates	ChEBI187083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187083.sdf