CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192158 (105814)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey ZZHNFZRGSKLGFH-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 0.78

logP 2.1047

PSA 66.4

MR 59.2905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.75651

PM7_Total_Energy_ev -2680.7778

PM7_Electronic_Energy_ev -15270.52445

PM7_Dipole_Debye 3.1855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 282.16

PM7_COSMO_Volue_cubic_ang 285.12

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 10.218

PM7_Global_Hardness_ev 5.109

PM7_Global_Softness_ev 0.19573302016050106

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.27725

PM7_Electrophilicity_ev 2.0771627520062634

OPENEYE_Name 2-[[(~{E})-non-6-enoyl]amino]acetic acid

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

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

InChI 1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h3-4H,2,5-9H2,1H3,(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/h3-4H,2,5-9H2,1H3,(H,12,13)(H,14,15)/b4-3+

AuxInfo 1/1/N:5,6,1,2,7,10,11,8,9,3,4,12,13,14,15/E:(14,15)/F:5,6,1,2,7,10,11,8,9,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s4;s7;s8s10;s3s9;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,-5.1962,0;4,-6.9282,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;.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;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-4.7631,0;5.25,-7.3612,0;

Duplicates ChEBI192158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	ZZHNFZRGSKLGFH-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	0.78
logP	2.1047
PSA	66.4
MR	59.2905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.75651
PM7_Total_Energy_ev	-2680.7778
PM7_Electronic_Energy_ev	-15270.52445
PM7_Dipole_Debye	3.1855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	282.16
PM7_COSMO_Volue_cubic_ang	285.12
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	10.218
PM7_Global_Hardness_ev	5.109
PM7_Global_Softness_ev	0.19573302016050106
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.27725
PM7_Electrophilicity_ev	2.0771627520062634
OPENEYE_Name	2-[[(~{E})-non-6-enoyl]amino]acetic acid
SMILES	C(=CCCCCC(=O)NCC(=O)O)CC
Canonical_SMILES	CC/C=C/CCCCC(=O)NCC(=O)O
InChI	1/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h3-4H,2,5-9H2,1H3,(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/h3-4H,2,5-9H2,1H3,(H,12,13)(H,14,15)/b4-3+
AuxInfo	1/1/N:5,6,1,2,7,10,11,8,9,3,4,12,13,14,15/E:(14,15)/F:5,6,1,2,7,10,11,8,9,3,4,12,13,15,14/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s4;s7;s8s10;s3s9;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,-5.1962,0;4,-6.9282,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;.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;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-4.7631,0;5.25,-7.3612,0;
Duplicates	ChEBI192158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192158.sdf