CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03659_p0 (3943)

Formula C₄H₁₁N

MW 73.14

InChIKey HQABUPZFAYXKJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.4455

PSA 26.02

MR 24.0494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.68832

PM7_Total_Energy_ev -826.42767

PM7_Electronic_Energy_ev -3434.60201

PM7_Dipole_Debye 2.29533

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 3.483

PM7_COSMO_Area_square_ang 130.76

PM7_COSMO_Volue_cubic_ang 117.18

PM7_Electron_Affinity_ev -3.483

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 13.084

PM7_Global_Hardness_ev 6.542

PM7_Global_Softness_ev 0.1528584530724549

PM7_Chemical_Potential_ev -3.059

PM7_Electronigativity_ev 3.059

PM7_Back_Donation_Energy_ev -1.6355

PM7_Electrophilicity_ev 0.7151850351574442

OPENEYE_Name butan-1-amine

SMILES CCCCN

Canonical_SMILES CCCCN

InChI 1/C4H11N/c1-2-3-4-5/h2-5H2,1H3

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

AuxInfo 1/0/N:1,2,3,4,5/rA:16nCCCCNHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;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;-.433,4.25,0;.433,4.25,0;

Duplicates DB03659_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.sdf

Formula	C₄H₁₁N
MW	73.14
InChIKey	HQABUPZFAYXKJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.4455
PSA	26.02
MR	24.0494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.68832
PM7_Total_Energy_ev	-826.42767
PM7_Electronic_Energy_ev	-3434.60201
PM7_Dipole_Debye	2.29533
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	3.483
PM7_COSMO_Area_square_ang	130.76
PM7_COSMO_Volue_cubic_ang	117.18
PM7_Electron_Affinity_ev	-3.483
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	13.084
PM7_Global_Hardness_ev	6.542
PM7_Global_Softness_ev	0.1528584530724549
PM7_Chemical_Potential_ev	-3.059
PM7_Electronigativity_ev	3.059
PM7_Back_Donation_Energy_ev	-1.6355
PM7_Electrophilicity_ev	0.7151850351574442
OPENEYE_Name	butan-1-amine
SMILES	CCCCN
Canonical_SMILES	CCCCN
InChI	1/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChI_3D	1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:16nCCCCNHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;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;-.433,4.25,0;.433,4.25,0;
Duplicates	DB03659_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03659_p0.sdf