CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193764_s0 (107081)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey WCOGENFGIGURPE-KZZMUEETNA-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 6

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 -182.12685

PM7_Total_Energy_ev -2825.91859

PM7_Electronic_Energy_ev -16414.92759

PM7_Dipole_Debye 4.38264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.12

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 265.92

PM7_COSMO_Volue_cubic_ang 280.36

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 10.12

PM7_Energy_Gap_ev 10.419

PM7_Global_Hardness_ev 5.2095

PM7_Global_Softness_ev 0.1919570016316345

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.302375

PM7_Electrophilicity_ev 2.314330573951435

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

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

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

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

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

AuxInfo 1/1/N:5,8,9,6,1,2,7,10,4,3,11,15,13,14,12/E:(13,14)/F:5,8,9,6,1,2,7,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6s8;s2s3;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;.5,-2.5981,0;1,-5.1962,0;-2,3.4641,0;-.5,.866,0;.5,-4.3301,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;2,-5.1962,0;.5,-6.0622,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.5,-3.4641,0;.75,-6.4952,0;-1.299,-1.9821,0;

Duplicates ChEBI193764_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	WCOGENFGIGURPE-KZZMUEETNA-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	6
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	-182.12685
PM7_Total_Energy_ev	-2825.91859
PM7_Electronic_Energy_ev	-16414.92759
PM7_Dipole_Debye	4.38264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.12
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	265.92
PM7_COSMO_Volue_cubic_ang	280.36
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	10.12
PM7_Energy_Gap_ev	10.419
PM7_Global_Hardness_ev	5.2095
PM7_Global_Softness_ev	0.1919570016316345
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.302375
PM7_Electrophilicity_ev	2.314330573951435
OPENEYE_Name	2-[[(~{E},2~{S})-2-hydroxyoct-3-enoyl]amino]acetic acid
SMILES	C(=CC(C(=O)NCC(=O)O)O)CCCC
Canonical_SMILES	CCCC/C=C/[C@@H](C(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h5-6,8,12H,2-4,7H2,1H3,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h5-6,8,12H,2-4,7H2,1H3,(H,11,15)(H,13,14)/b6-5+/t8-/m0/s1
AuxInfo	1/1/N:5,8,9,6,1,2,7,10,4,3,11,15,13,14,12/E:(13,14)/F:5,8,9,6,1,2,7,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6s8;s2s3;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;.5,-2.5981,0;1,-5.1962,0;-2,3.4641,0;-.5,.866,0;.5,-4.3301,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;2,-5.1962,0;.5,-6.0622,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.5,-3.4641,0;.75,-6.4952,0;-1.299,-1.9821,0;
Duplicates	ChEBI193764_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193764_s0.sdf