CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193781_s0 (107099)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey LPTHRKXTNHJJTJ-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 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 -0.93

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.07917

PM7_Total_Energy_ev -2826.14833

PM7_Electronic_Energy_ev -15873.2876

PM7_Dipole_Debye 3.33496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 0.546

PM7_COSMO_Area_square_ang 268.73

PM7_COSMO_Volue_cubic_ang 274.91

PM7_Electron_Affinity_ev -0.546

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 2.1051663568773233

OPENEYE_Name 2-[[(~{E},4~{S})-4-hydroxyoct-6-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h2-3,8,12H,4-7H2,1H3,(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/h2-3,8,12H,4-7H2,1H3,(H,11,13)(H,14,15)/b3-2+/t8-/m1/s1

AuxInfo 1/1/N:5,1,2,6,9,7,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,1,2,6,9,7,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s7;s6s9;s3s8;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;2,-5.1962,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;1,-3.4641,0;.5,-2.5981,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;3.25,-4.7631,0;5.25,-7.3612,0;1.366,-1.5981,0;

Duplicates ChEBI193781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	LPTHRKXTNHJJTJ-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	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	-0.93
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.07917
PM7_Total_Energy_ev	-2826.14833
PM7_Electronic_Energy_ev	-15873.2876
PM7_Dipole_Debye	3.33496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	0.546
PM7_COSMO_Area_square_ang	268.73
PM7_COSMO_Volue_cubic_ang	274.91
PM7_Electron_Affinity_ev	-0.546
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	2.1051663568773233
OPENEYE_Name	2-[[(~{E},4~{S})-4-hydroxyoct-6-enoyl]amino]acetic acid
SMILES	C(=CCC(CCC(=O)NCC(=O)O)O)C
Canonical_SMILES	C/C=C/C[C@H](CCC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h2-3,8,12H,4-7H2,1H3,(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/h2-3,8,12H,4-7H2,1H3,(H,11,13)(H,14,15)/b3-2+/t8-/m1/s1
AuxInfo	1/1/N:5,1,2,6,9,7,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,1,2,6,9,7,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s7;s6s9;s3s8;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;2,-5.1962,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;1,-3.4641,0;.5,-2.5981,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;3.25,-4.7631,0;5.25,-7.3612,0;1.366,-1.5981,0;
Duplicates	ChEBI193781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193781_s0.sdf