CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2024 (443)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey TZZSWAXSIGWXOS-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.7683

PSA 66.4

MR 40.5365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.90972

PM7_Total_Energy_ev -2108.80566

PM7_Electronic_Energy_ev -10392.65307

PM7_Dipole_Debye 2.30304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 205.88

PM7_COSMO_Volue_cubic_ang 204.32

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 10.554

PM7_Global_Hardness_ev 5.277

PM7_Global_Softness_ev 0.18950161076369149

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.31925

PM7_Electrophilicity_ev 1.971938980481334

OPENEYE_Name 5-acetamidopentanoic acid

SMILES C(=O)(C)NCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCNC(=O)C

InChI 1/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

AuxInfo 1/1/N:3,5,6,4,7,1,2,8,9,10,11/E:(10,11)/F:3,5,6,4,7,1,2,8,9,11,10/rA:24nCCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;2,5.1962,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;3,5.1962,0;1.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;1.75,6.4952,0;

Duplicates ChEBI2024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	TZZSWAXSIGWXOS-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.7683
PSA	66.4
MR	40.5365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.90972
PM7_Total_Energy_ev	-2108.80566
PM7_Electronic_Energy_ev	-10392.65307
PM7_Dipole_Debye	2.30304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	205.88
PM7_COSMO_Volue_cubic_ang	204.32
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	10.554
PM7_Global_Hardness_ev	5.277
PM7_Global_Softness_ev	0.18950161076369149
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.31925
PM7_Electrophilicity_ev	1.971938980481334
OPENEYE_Name	5-acetamidopentanoic acid
SMILES	C(=O)(C)NCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCNC(=O)C
InChI	1/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
AuxInfo	1/1/N:3,5,6,4,7,1,2,8,9,10,11/E:(10,11)/F:3,5,6,4,7,1,2,8,9,11,10/rA:24nCCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;2,5.1962,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;3,5.1962,0;1.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;1.75,6.4952,0;
Duplicates	ChEBI2024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2024.sdf