CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193779_t0 (107097)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey PFDAOMKOWVVLEK-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 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.34526

PM7_Total_Energy_ev -2826.20064

PM7_Electronic_Energy_ev -15845.3233

PM7_Dipole_Debye 2.99877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 269.58

PM7_COSMO_Volue_cubic_ang 274.85

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 2.021125169606513

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

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

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

InChI 1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h4,12H,2-3,5-7H2,1H3,(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/h4,12H,2-3,5-7H2,1H3,(H,11,13)(H,14,15)/b8-4-

AuxInfo 1/1/N:5,10,6,1,7,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:5,10,6,1,7,8,9,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s7;s4;s5s6;s3s9;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-3.4641,0;3,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-4.3301,0;-1,1.7321,0;2,-3.4641,0;.5,-4.3301,0;2.5,-6.0622,0;-1.5,-.866,0;4,-5.1962,0;.5,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.067,-4.5801,0;2.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;2.25,-3.0311,0;-1.75,-1.299,0;4.25,-5.6292,0;

Duplicates ChEBI193779_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	PFDAOMKOWVVLEK-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	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.34526
PM7_Total_Energy_ev	-2826.20064
PM7_Electronic_Energy_ev	-15845.3233
PM7_Dipole_Debye	2.99877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	269.58
PM7_COSMO_Volue_cubic_ang	274.85
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	2.021125169606513
OPENEYE_Name	2-[[(~{Z})-4-hydroxyoct-4-enoyl]amino]acetic acid
SMILES	C(=C(CCC(=O)NCC(=O)O)O)CCC
Canonical_SMILES	CCC/C=C(/CCC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h4,12H,2-3,5-7H2,1H3,(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/h4,12H,2-3,5-7H2,1H3,(H,11,13)(H,14,15)/b8-4-
AuxInfo	1/1/N:5,10,6,1,7,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:5,10,6,1,7,8,9,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s7;s4;s5s6;s3s9;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-3.4641,0;3,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-4.3301,0;-1,1.7321,0;2,-3.4641,0;.5,-4.3301,0;2.5,-6.0622,0;-1.5,-.866,0;4,-5.1962,0;.5,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.067,-4.5801,0;2.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;2.25,-3.0311,0;-1.75,-1.299,0;4.25,-5.6292,0;
Duplicates	ChEBI193779_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193779_t0.sdf