CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193768_s0 (107085)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey WDLQQHSWCICRFY-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 11

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 -0.18

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.83907

PM7_Total_Energy_ev -2825.77074

PM7_Electronic_Energy_ev -16646.97563

PM7_Dipole_Debye 4.00555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 259.58

PM7_COSMO_Volue_cubic_ang 280.02

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 10.361

PM7_Global_Hardness_ev 5.1805

PM7_Global_Softness_ev 0.19303156066016794

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.295125

PM7_Electrophilicity_ev 2.304592437988611

OPENEYE_Name 2-[[(2~{S})-2-hydroxyoct-7-enoyl]amino]acetic acid

SMILES C=CCCCCC(C(=O)NCC(=O)O)O

Canonical_SMILES C=CCCCC[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/h2,8,12H,1,3-7H2,(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/h2,8,12H,1,3-7H2,(H,11,15)(H,13,14)/t8-/m0/s1

AuxInfo 1/1/N:1,2,5,7,8,9,6,10,4,3,11,15,13,14,12/E:(13,14)/F:1,2,5,7,8,9,6,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s4;s5;s7;s8;s3s9;s3s6;d3;d4;s4;s10;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;4,6.9282,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;4.366,3.8301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.067,4.5801,0;3,6.0622,0;4.25,9.0933,0;4.799,4.0801,0;

Duplicates ChEBI193768_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	WDLQQHSWCICRFY-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	11
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	-0.18
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.83907
PM7_Total_Energy_ev	-2825.77074
PM7_Electronic_Energy_ev	-16646.97563
PM7_Dipole_Debye	4.00555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	259.58
PM7_COSMO_Volue_cubic_ang	280.02
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	10.361
PM7_Global_Hardness_ev	5.1805
PM7_Global_Softness_ev	0.19303156066016794
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.295125
PM7_Electrophilicity_ev	2.304592437988611
OPENEYE_Name	2-[[(2~{S})-2-hydroxyoct-7-enoyl]amino]acetic acid
SMILES	C=CCCCCC(C(=O)NCC(=O)O)O
Canonical_SMILES	C=CCCCC[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/h2,8,12H,1,3-7H2,(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/h2,8,12H,1,3-7H2,(H,11,15)(H,13,14)/t8-/m0/s1
AuxInfo	1/1/N:1,2,5,7,8,9,6,10,4,3,11,15,13,14,12/E:(13,14)/F:1,2,5,7,8,9,6,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s4;s5;s7;s8;s3s9;s3s6;d3;d4;s4;s10;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;4,6.9282,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;4.366,3.8301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.067,4.5801,0;3,6.0622,0;4.25,9.0933,0;4.799,4.0801,0;
Duplicates	ChEBI193768_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193768_s0.sdf