CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180619_s0_p0 (96421)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey QFRURJKLPJVRQY-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP 0.8987

PSA 63.32

MR 30.6282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.00785

PM7_Total_Energy_ev -1540.21544

PM7_Electronic_Energy_ev -6902.55193

PM7_Dipole_Debye 2.70358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev 0.626

PM7_COSMO_Area_square_ang 159.82

PM7_COSMO_Volue_cubic_ang 155.94

PM7_Electron_Affinity_ev -0.626

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 10.545

PM7_Global_Hardness_ev 5.2725

PM7_Global_Softness_ev 0.1896633475580844

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.318125

PM7_Electrophilicity_ev 2.047412256993836

OPENEYE_Name (3~{S})-3-aminopentanoic acid

SMILES C(=O)(CC(CC)N)O

Canonical_SMILES CC[C@@H](CC(=O)O)N

InChI 1/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

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:19cCCCCCNOOHHHHHHHHHHH/rB:;s1;s2;s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates ChEBI180619_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	QFRURJKLPJVRQY-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	0.8987
PSA	63.32
MR	30.6282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.00785
PM7_Total_Energy_ev	-1540.21544
PM7_Electronic_Energy_ev	-6902.55193
PM7_Dipole_Debye	2.70358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	0.626
PM7_COSMO_Area_square_ang	159.82
PM7_COSMO_Volue_cubic_ang	155.94
PM7_Electron_Affinity_ev	-0.626
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	10.545
PM7_Global_Hardness_ev	5.2725
PM7_Global_Softness_ev	0.1896633475580844
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.318125
PM7_Electrophilicity_ev	2.047412256993836
OPENEYE_Name	(3~{S})-3-aminopentanoic acid
SMILES	C(=O)(CC(CC)N)O
Canonical_SMILES	CC[C@@H](CC(=O)O)N
InChI	1/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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:19cCCCCCNOOHHHHHHHHHHH/rB:;s1;s2;s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	ChEBI180619_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p0.sdf