CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193771_s0 (107089)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey IOCPAKRBLOJWOF-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 5

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 0.02

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.58991

PM7_Total_Energy_ev -2826.08995

PM7_Electronic_Energy_ev -15934.86731

PM7_Dipole_Debye 4.71506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 269.19

PM7_COSMO_Volue_cubic_ang 274.01

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 2.2449401408450704

OPENEYE_Name 2-[[(~{E},3~{S})-3-hydroxyoct-4-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15)/b5-4+/t8-/m1/s1

AuxInfo 1/1/N:5,9,6,1,2,7,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,9,6,1,2,7,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5s6;s2s7;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;1,-3.4641,0;1.5,-6.0622,0;-1.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;1,-5.1962,0;-1,1.7321,0;0,-1.7321,0;.5,-4.3301,0;2,-3.4641,0;2.5,-6.0622,0;1,-6.9282,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-4.9462,0;.567,-5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;0,-4.3301,0;1.25,-7.3612,0;-1.299,-1.9821,0;

Duplicates ChEBI193771_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	IOCPAKRBLOJWOF-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	5
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	0.02
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.58991
PM7_Total_Energy_ev	-2826.08995
PM7_Electronic_Energy_ev	-15934.86731
PM7_Dipole_Debye	4.71506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	269.19
PM7_COSMO_Volue_cubic_ang	274.01
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	2.2449401408450704
OPENEYE_Name	2-[[(~{E},3~{S})-3-hydroxyoct-4-enoyl]amino]acetic acid
SMILES	C(=CC(CC(=O)NCC(=O)O)O)CCC
Canonical_SMILES	CCC/C=C/[C@H](CC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15)/b5-4+/t8-/m1/s1
AuxInfo	1/1/N:5,9,6,1,2,7,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,9,6,1,2,7,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5s6;s2s7;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;1,-3.4641,0;1.5,-6.0622,0;-1.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;1,-5.1962,0;-1,1.7321,0;0,-1.7321,0;.5,-4.3301,0;2,-3.4641,0;2.5,-6.0622,0;1,-6.9282,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-4.9462,0;.567,-5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;0,-4.3301,0;1.25,-7.3612,0;-1.299,-1.9821,0;
Duplicates	ChEBI193771_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193771_s0.sdf