CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193776_s0 (107094)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey NAROFAISKZEFHU-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.04875

PM7_Total_Energy_ev -2825.91814

PM7_Electronic_Energy_ev -16048.92198

PM7_Dipole_Debye 3.54614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.096

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 269.86

PM7_COSMO_Volue_cubic_ang 274.97

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 10.096

PM7_Energy_Gap_ev 9.861

PM7_Global_Hardness_ev 4.9305

PM7_Global_Softness_ev 0.20281918669506135

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.232625

PM7_Electrophilicity_ev 2.7058503447926174

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

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

Canonical_SMILES CCCC[C@@H](/C=C/C(=O)NCC(=O)O)O

InChI 1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h5-6,8,12H,2-4,7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h5-6,8,12H,2-4,7H2,1H3,(H,11,13)(H,14,15)/b6-5+/t8-/m0/s1

AuxInfo 1/1/N:5,7,8,9,2,1,6,10,3,4,11,15,12,13,14/E:(14,15)/F:5,7,8,9,2,1,6,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;s7;s8;s2s9;s3s6;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;-.5,2.5981,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;.5,1.7321,0;-2.25,3.8971,0;-1.299,-1.9821,0;

Duplicates ChEBI193776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	NAROFAISKZEFHU-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.04875
PM7_Total_Energy_ev	-2825.91814
PM7_Electronic_Energy_ev	-16048.92198
PM7_Dipole_Debye	3.54614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.096
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	269.86
PM7_COSMO_Volue_cubic_ang	274.97
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	10.096
PM7_Energy_Gap_ev	9.861
PM7_Global_Hardness_ev	4.9305
PM7_Global_Softness_ev	0.20281918669506135
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.232625
PM7_Electrophilicity_ev	2.7058503447926174
OPENEYE_Name	2-[[(~{E},4~{S})-4-hydroxyoct-2-enoyl]amino]acetic acid
SMILES	C(=CC(CCCC)O)C(=O)NCC(=O)O
Canonical_SMILES	CCCC[C@@H](/C=C/C(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h5-6,8,12H,2-4,7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h5-6,8,12H,2-4,7H2,1H3,(H,11,13)(H,14,15)/b6-5+/t8-/m0/s1
AuxInfo	1/1/N:5,7,8,9,2,1,6,10,3,4,11,15,12,13,14/E:(14,15)/F:5,7,8,9,2,1,6,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;s7;s8;s2s9;s3s6;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;-.5,2.5981,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;.5,1.7321,0;-2.25,3.8971,0;-1.299,-1.9821,0;
Duplicates	ChEBI193776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193776_s0.sdf