CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31108_p7 (9121)

Formula C₄H₁₀N

MW 72.13

InChIKey ASVKKRLMJCWVQF-BYEAVUQJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP -0.1956

PSA 27.64

MR 24.8331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.14404

PM7_Total_Energy_ev -805.25562

PM7_Electronic_Energy_ev -3264.75387

PM7_Dipole_Debye 9.20239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.959

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 129.54

PM7_COSMO_Volue_cubic_ang 113.93

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 13.959

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -9.044

PM7_Electronigativity_ev 9.044

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 8.320848016276704

OPENEYE_Name but-3-enylammonium

SMILES C=CCC[NH3+]

Canonical_SMILES C=CCC[NH3+]

InChI 1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1/fC4H10N/h5H/q+1

InChI_3D 1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:15nCCCCN+HHHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;2.75,3.0311,0;

Duplicates ChEBI31108_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.sdf

Formula	C₄H₁₀N
MW	72.13
InChIKey	ASVKKRLMJCWVQF-BYEAVUQJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	-0.1956
PSA	27.64
MR	24.8331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.14404
PM7_Total_Energy_ev	-805.25562
PM7_Electronic_Energy_ev	-3264.75387
PM7_Dipole_Debye	9.20239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.959
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	129.54
PM7_COSMO_Volue_cubic_ang	113.93
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	13.959
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-9.044
PM7_Electronigativity_ev	9.044
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	8.320848016276704
OPENEYE_Name	but-3-enylammonium
SMILES	C=CCC[NH3+]
Canonical_SMILES	C=CCC[NH3+]
InChI	1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1/fC4H10N/h5H/q+1
InChI_3D	1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:15nCCCCN+HHHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;2.75,3.0311,0;
Duplicates	ChEBI31108_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p7.sdf