CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17645 (6522)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey UZTFMUBKZQVKLK-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

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 -0.9

logP 0.3782

PSA 66.4

MR 35.7295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.78886

PM7_Total_Energy_ev -1958.79858

PM7_Electronic_Energy_ev -9116.53508

PM7_Dipole_Debye 5.21344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 0.731

PM7_COSMO_Area_square_ang 185.89

PM7_COSMO_Volue_cubic_ang 182.11

PM7_Electron_Affinity_ev -0.731

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 10.688

PM7_Global_Hardness_ev 5.344

PM7_Global_Softness_ev 0.18712574850299402

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.336

PM7_Electrophilicity_ev 1.9909963510479043

OPENEYE_Name 4-acetamidobutanoic acid

SMILES C(=O)(C)NCCCC(=O)O

Canonical_SMILES OC(=O)CCCNC(=O)C

InChI 1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s2;s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:;1.5,4.3301,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;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;1.25,5.6292,0;

Duplicates ChEBI17645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	UZTFMUBKZQVKLK-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
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	-0.9
logP	0.3782
PSA	66.4
MR	35.7295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.78886
PM7_Total_Energy_ev	-1958.79858
PM7_Electronic_Energy_ev	-9116.53508
PM7_Dipole_Debye	5.21344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	0.731
PM7_COSMO_Area_square_ang	185.89
PM7_COSMO_Volue_cubic_ang	182.11
PM7_Electron_Affinity_ev	-0.731
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	10.688
PM7_Global_Hardness_ev	5.344
PM7_Global_Softness_ev	0.18712574850299402
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.336
PM7_Electrophilicity_ev	1.9909963510479043
OPENEYE_Name	4-acetamidobutanoic acid
SMILES	C(=O)(C)NCCCC(=O)O
Canonical_SMILES	OC(=O)CCCNC(=O)C
InChI	1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s2;s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:;1.5,4.3301,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;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;1.25,5.6292,0;
Duplicates	ChEBI17645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17645.sdf