CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18120_p7 (6837)

Formula C₅H₁₃N₂O

MW 117.17

InChIKey OTIAVLWNTIXJDO-NDCXLTMHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.4158

PSA 70.73

MR 33.0215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.4672

PM7_Total_Energy_ev -1451.42442

PM7_Electronic_Energy_ev -6725.79997

PM7_Dipole_Debye 17.28994

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.75

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 171.54

PM7_COSMO_Volue_cubic_ang 160.8

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 12.75

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -8.44

PM7_Electronigativity_ev 8.44

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 8.263758700696055

OPENEYE_Name (5-amino-5-oxo-pentyl)ammonium

SMILES C(=O)(CCCC[NH3+])N

Canonical_SMILES [NH3+]CCCCC(=O)N

InChI 1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1/fC5H13N2O/h6H,7H2/q+1

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

AuxInfo 1/1/N:3,4,2,5,1,7,6,8/F:m/rA:21nCCCCCNN+OHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;

Duplicates ChEBI18120_p7;ChEBI58382

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.sdf

Formula	C₅H₁₃N₂O
MW	117.17
InChIKey	OTIAVLWNTIXJDO-NDCXLTMHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.4158
PSA	70.73
MR	33.0215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.4672
PM7_Total_Energy_ev	-1451.42442
PM7_Electronic_Energy_ev	-6725.79997
PM7_Dipole_Debye	17.28994
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.75
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	171.54
PM7_COSMO_Volue_cubic_ang	160.8
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	12.75
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-8.44
PM7_Electronigativity_ev	8.44
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	8.263758700696055
OPENEYE_Name	(5-amino-5-oxo-pentyl)ammonium
SMILES	C(=O)(CCCC[NH3+])N
Canonical_SMILES	[NH3+]CCCCC(=O)N
InChI	1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1/fC5H13N2O/h6H,7H2/q+1
InChI_3D	1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1
AuxInfo	1/1/N:3,4,2,5,1,7,6,8/F:m/rA:21nCCCCCNN+OHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;
Duplicates	ChEBI18120_p7;ChEBI58382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18120_p7.sdf