CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03659_p7 (3944)

Formula C₄H₁₂N

MW 74.15

InChIKey HQABUPZFAYXKJW-LXAGPZILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

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 0.94

logP 0.0284

PSA 27.64

MR 25.3071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.59655

PM7_Total_Energy_ev -833.19306

PM7_Electronic_Energy_ev -3601.48955

PM7_Dipole_Debye 9.6117

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.188

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 133.52

PM7_COSMO_Volue_cubic_ang 119.2

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 15.188

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -9.64

PM7_Electronigativity_ev 9.64

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 8.375054073540014

OPENEYE_Name butylammonium

SMILES CCCC[NH3+]

Canonical_SMILES CCCC[NH3+]

InChI 1/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1/fC4H12N/h5H/q+1

InChI_3D 1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,4.5,0;

Duplicates DB03659_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.sdf

Formula	C₄H₁₂N
MW	74.15
InChIKey	HQABUPZFAYXKJW-LXAGPZILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
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	0.94
logP	0.0284
PSA	27.64
MR	25.3071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.59655
PM7_Total_Energy_ev	-833.19306
PM7_Electronic_Energy_ev	-3601.48955
PM7_Dipole_Debye	9.6117
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.188
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	133.52
PM7_COSMO_Volue_cubic_ang	119.2
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	15.188
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-9.64
PM7_Electronigativity_ev	9.64
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	8.375054073540014
OPENEYE_Name	butylammonium
SMILES	CCCC[NH3+]
Canonical_SMILES	CCCC[NH3+]
InChI	1/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1/fC4H12N/h5H/q+1
InChI_3D	1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,4.5,0;
Duplicates	DB03659_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p7.sdf