CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18120_p0 (6836)

Formula C₅H₁₂N₂O

MW 116.16

InChIKey OTIAVLWNTIXJDO-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 1.0013

PSA 69.11

MR 31.7638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.03417

PM7_Total_Energy_ev -1444.71199

PM7_Electronic_Energy_ev -6525.27082

PM7_Dipole_Debye 5.57464

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev 1.287

PM7_COSMO_Area_square_ang 168.8

PM7_COSMO_Volue_cubic_ang 158.8

PM7_Electron_Affinity_ev -1.287

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 10.99

PM7_Global_Hardness_ev 5.495

PM7_Global_Softness_ev 0.18198362147406733

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.37375

PM7_Electrophilicity_ev 1.6112160145586898

OPENEYE_Name 5-aminopentanamide

SMILES C(=O)(CCCCN)N

Canonical_SMILES NCCCCC(=O)N

InChI 1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/f/h7H2

InChI_3D 1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)

AuxInfo 1/1/N:3,4,2,5,1,7,6,8/F:m/rA:20nCCCCCNNOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-.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;-.25,1.299,0;-1,.866,0;-2.25,-4.7631,0;-3,-4.3301,0;

Duplicates ChEBI18120_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.sdf

Formula	C₅H₁₂N₂O
MW	116.16
InChIKey	OTIAVLWNTIXJDO-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	1.0013
PSA	69.11
MR	31.7638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.03417
PM7_Total_Energy_ev	-1444.71199
PM7_Electronic_Energy_ev	-6525.27082
PM7_Dipole_Debye	5.57464
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	1.287
PM7_COSMO_Area_square_ang	168.8
PM7_COSMO_Volue_cubic_ang	158.8
PM7_Electron_Affinity_ev	-1.287
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	10.99
PM7_Global_Hardness_ev	5.495
PM7_Global_Softness_ev	0.18198362147406733
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.37375
PM7_Electrophilicity_ev	1.6112160145586898
OPENEYE_Name	5-aminopentanamide
SMILES	C(=O)(CCCCN)N
Canonical_SMILES	NCCCCC(=O)N
InChI	1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/f/h7H2
InChI_3D	1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)
AuxInfo	1/1/N:3,4,2,5,1,7,6,8/F:m/rA:20nCCCCCNNOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;1,0,0;-.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;-.25,1.299,0;-1,.866,0;-2.25,-4.7631,0;-3,-4.3301,0;
Duplicates	ChEBI18120_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p0.sdf