CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15887_p0 (5245)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey JJMDCOVWQOJGCB-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.9003

PSA 63.32

MR 30.6282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.33092

PM7_Total_Energy_ev -1540.24365

PM7_Electronic_Energy_ev -6626.04595

PM7_Dipole_Debye 3.00239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 164.88

PM7_COSMO_Volue_cubic_ang 154.78

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 1.971393156092457

OPENEYE_Name 5-aminopentanoic acid

SMILES C(=O)(CCCCN)O

Canonical_SMILES NCCCCC(=O)O

InChI 1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

AuxInfo 1/1/N:3,4,2,5,1,6,7,8/E:(7,8)/F:3,4,2,5,1,6,8,7/rA:19nCCCCCNOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-4.7631,0;-3,-4.3301,0;-.25,1.299,0;

Duplicates ChEBI15887_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	JJMDCOVWQOJGCB-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.9003
PSA	63.32
MR	30.6282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.33092
PM7_Total_Energy_ev	-1540.24365
PM7_Electronic_Energy_ev	-6626.04595
PM7_Dipole_Debye	3.00239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	164.88
PM7_COSMO_Volue_cubic_ang	154.78
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	1.971393156092457
OPENEYE_Name	5-aminopentanoic acid
SMILES	C(=O)(CCCCN)O
Canonical_SMILES	NCCCCC(=O)O
InChI	1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
AuxInfo	1/1/N:3,4,2,5,1,6,7,8/E:(7,8)/F:3,4,2,5,1,6,8,7/rA:19nCCCCCNOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-4.7631,0;-3,-4.3301,0;-.25,1.299,0;
Duplicates	ChEBI15887_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15887_p0.sdf