CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193785_s0 (107103)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey NNNUTXBVDQGRDM-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 3

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 -0.25

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.15378

PM7_Total_Energy_ev -2825.99131

PM7_Electronic_Energy_ev -16373.15562

PM7_Dipole_Debye 2.50652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 261.01

PM7_COSMO_Volue_cubic_ang 279.37

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 2.2063532812050273

OPENEYE_Name 2-[[(~{E},5~{S})-5-hydroxyoct-3-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,5,8,12H,2,4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,5,8,12H,2,4,6-7H2,1H3,(H,11,13)(H,14,15)/b5-3+/t8-/m0/s1

AuxInfo 1/1/N:5,8,1,9,2,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,8,1,9,2,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s4;s5;s8;s2s9;s3s7;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;-1,1.7321,0;-3,3.4641,0;-4.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-.933,.616,0;-.067,1.116,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-2.25,1.299,0;-4.25,3.8971,0;-1.067,-2.116,0;

Duplicates ChEBI193785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	NNNUTXBVDQGRDM-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	3
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	-0.25
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.15378
PM7_Total_Energy_ev	-2825.99131
PM7_Electronic_Energy_ev	-16373.15562
PM7_Dipole_Debye	2.50652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	261.01
PM7_COSMO_Volue_cubic_ang	279.37
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	2.2063532812050273
OPENEYE_Name	2-[[(~{E},5~{S})-5-hydroxyoct-3-enoyl]amino]acetic acid
SMILES	C(=CC(CCC)O)CC(=O)NCC(=O)O
Canonical_SMILES	CCC[C@@H](/C=C/CC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,5,8,12H,2,4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,5,8,12H,2,4,6-7H2,1H3,(H,11,13)(H,14,15)/b5-3+/t8-/m0/s1
AuxInfo	1/1/N:5,8,1,9,2,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,8,1,9,2,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s4;s5;s8;s2s9;s3s7;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;-1,1.7321,0;-3,3.4641,0;-4.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-4.5,-1.366,0;-4.5,-.366,0;-5,-.866,0;-.933,.616,0;-.067,1.116,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-2.25,1.299,0;-4.25,3.8971,0;-1.067,-2.116,0;
Duplicates	ChEBI193785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193785_s0.sdf