CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37755_p0 (12153)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey AOKCDAVWJLOAHG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.4615

PSA 49.33

MR 30.7225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.81357

PM7_Total_Energy_ev -1539.96104

PM7_Electronic_Energy_ev -6640.23678

PM7_Dipole_Debye 3.10736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 165.49

PM7_COSMO_Volue_cubic_ang 154.29

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 1.7888538426808467

OPENEYE_Name 4-(methylamino)butanoic acid

SMILES C(=O)(CCCNC)O

Canonical_SMILES CNCCCC(=O)O

InChI 1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)

AuxInfo 1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:2,4,3,5,1,6,8,7/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-.25,1.299,0;

Duplicates ChEBI37755_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	AOKCDAVWJLOAHG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.4615
PSA	49.33
MR	30.7225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.81357
PM7_Total_Energy_ev	-1539.96104
PM7_Electronic_Energy_ev	-6640.23678
PM7_Dipole_Debye	3.10736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	165.49
PM7_COSMO_Volue_cubic_ang	154.29
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	1.7888538426808467
OPENEYE_Name	4-(methylamino)butanoic acid
SMILES	C(=O)(CCCNC)O
Canonical_SMILES	CNCCCC(=O)O
InChI	1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:2,4,3,5,1,6,8,7/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-.25,1.299,0;
Duplicates	ChEBI37755_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37755_p0.sdf