CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187355_t1 (101785)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey IWHRLEFZWOYZJO-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.94557

PM7_Total_Energy_ev -2814.81744

PM7_Electronic_Energy_ev -16116.45084

PM7_Dipole_Debye 19.3227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.158

PM7_LUMO_Energy_ev 2.976

PM7_COSMO_Area_square_ang 258.47

PM7_COSMO_Volue_cubic_ang 269.87

PM7_Electron_Affinity_ev -2.976

PM7_Ionization_Energy_ev 5.158

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -1.091

PM7_Electronigativity_ev 1.091

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 0.1463340299975412

OPENEYE_Name 2-[[(~{Z})-3-hydroxyoct-2-enoyl]amino]acetate

SMILES C(C(=CC(=O)NCC(=O)[O-])O)CCCC

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

InChI 1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/b8-6-

AuxInfo 1/1/N:5,9,10,6,1,7,8,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;;s1;w2s3;s4;s5;s6s9;s3s8;d3;d4;s2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;1,-1.7321,0;.5,-4.3301,0;-4,0,0;-1,0,0;1.5,-.866,0;1,-3.4641,0;-3,0,0;-2,0,0;1.5,-2.5981,0;0,-1.7321,0;-.5,-4.3301,0;1.5,.866,0;1,-5.1962,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,-.866,0;.567,-3.2141,0;1.433,-3.7141,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;2,-2.5981,0;2,.866,0;

Duplicates ChEBI187355_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	IWHRLEFZWOYZJO-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.94557
PM7_Total_Energy_ev	-2814.81744
PM7_Electronic_Energy_ev	-16116.45084
PM7_Dipole_Debye	19.3227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.158
PM7_LUMO_Energy_ev	2.976
PM7_COSMO_Area_square_ang	258.47
PM7_COSMO_Volue_cubic_ang	269.87
PM7_Electron_Affinity_ev	-2.976
PM7_Ionization_Energy_ev	5.158
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-1.091
PM7_Electronigativity_ev	1.091
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	0.1463340299975412
OPENEYE_Name	2-[[(~{Z})-3-hydroxyoct-2-enoyl]amino]acetate
SMILES	C(C(=CC(=O)NCC(=O)[O-])O)CCCC
Canonical_SMILES	CCCCC/C(=C/C(=O)NCC(=O)O)/O
InChI	1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/b8-6-
AuxInfo	1/1/N:5,9,10,6,1,7,8,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;;s1;w2s3;s4;s5;s6s9;s3s8;d3;d4;s2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;1,-1.7321,0;.5,-4.3301,0;-4,0,0;-1,0,0;1.5,-.866,0;1,-3.4641,0;-3,0,0;-2,0,0;1.5,-2.5981,0;0,-1.7321,0;-.5,-4.3301,0;1.5,.866,0;1,-5.1962,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,-.866,0;.567,-3.2141,0;1.433,-3.7141,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;2,-2.5981,0;2,.866,0;
Duplicates	ChEBI187355_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187355_t1.sdf