CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193784_s0 (107102)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey ZRSVXMIWKPRFQW-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 -182.19208

PM7_Total_Energy_ev -2825.96863

PM7_Electronic_Energy_ev -16119.79377

PM7_Dipole_Debye 4.4539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 267.58

PM7_COSMO_Volue_cubic_ang 275.05

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 9.985

PM7_Global_Hardness_ev 4.9925

PM7_Global_Softness_ev 0.200300450676014

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.248125

PM7_Electrophilicity_ev 2.548520806209314

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

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

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

InChI 1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,6,8,12H,2,4-5,7H2,1H3,(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/h3,6,8,12H,2,4-5,7H2,1H3,(H,11,13)(H,14,15)/b6-3+/t8-/m0/s1

AuxInfo 1/1/N:5,8,2,9,6,1,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,8,2,9,6,1,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s8;s6s9;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,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.5,1.7321,0;-2.25,3.8971,0;-.799,-2.8481,0;

Duplicates ChEBI193784_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	ZRSVXMIWKPRFQW-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	-182.19208
PM7_Total_Energy_ev	-2825.96863
PM7_Electronic_Energy_ev	-16119.79377
PM7_Dipole_Debye	4.4539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	267.58
PM7_COSMO_Volue_cubic_ang	275.05
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	9.985
PM7_Global_Hardness_ev	4.9925
PM7_Global_Softness_ev	0.200300450676014
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.248125
PM7_Electrophilicity_ev	2.548520806209314
OPENEYE_Name	2-[[(~{E},5~{S})-5-hydroxyoct-2-enoyl]amino]acetic acid
SMILES	C(=CCC(CCC)O)C(=O)NCC(=O)O
Canonical_SMILES	CCC[C@@H](C/C=C/C(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h3,6,8,12H,2,4-5,7H2,1H3,(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/h3,6,8,12H,2,4-5,7H2,1H3,(H,11,13)(H,14,15)/b6-3+/t8-/m0/s1
AuxInfo	1/1/N:5,8,2,9,6,1,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,8,2,9,6,1,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s8;s6s9;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,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.5,1.7321,0;-2.25,3.8971,0;-.799,-2.8481,0;
Duplicates	ChEBI193784_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193784_s0.sdf