CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01826_t1 (2060)

Formula C₅H₁₃N

MW 87.16

InChIKey QCOGKXLOEWLIDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.3968

PSA 12.03

MR 28.9507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.31859

PM7_Total_Energy_ev -976.11285

PM7_Electronic_Energy_ev -4437.10366

PM7_Dipole_Debye 1.83088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev 3.246

PM7_COSMO_Area_square_ang 151.83

PM7_COSMO_Volue_cubic_ang 139.24

PM7_Electron_Affinity_ev -3.246

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 12.228

PM7_Global_Hardness_ev 6.114

PM7_Global_Softness_ev 0.16355904481517827

PM7_Chemical_Potential_ev -2.868

PM7_Electronigativity_ev 2.868

PM7_Back_Donation_Energy_ev -1.5285

PM7_Electrophilicity_ev 0.6726712463199215

OPENEYE_Name ~{N}-methylbutan-1-amine

SMILES CNCCCC

Canonical_SMILES CCCCNC

InChI 1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3

InChI_3D 1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3

AuxInfo 1/0/N:2,1,3,4,5,6/rA:19nCCCCCNHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s1;s1;/rC:;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,1,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates DB01826_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.sdf

Formula	C₅H₁₃N
MW	87.16
InChIKey	QCOGKXLOEWLIDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.3968
PSA	12.03
MR	28.9507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.31859
PM7_Total_Energy_ev	-976.11285
PM7_Electronic_Energy_ev	-4437.10366
PM7_Dipole_Debye	1.83088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	3.246
PM7_COSMO_Area_square_ang	151.83
PM7_COSMO_Volue_cubic_ang	139.24
PM7_Electron_Affinity_ev	-3.246
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	12.228
PM7_Global_Hardness_ev	6.114
PM7_Global_Softness_ev	0.16355904481517827
PM7_Chemical_Potential_ev	-2.868
PM7_Electronigativity_ev	2.868
PM7_Back_Donation_Energy_ev	-1.5285
PM7_Electrophilicity_ev	0.6726712463199215
OPENEYE_Name	~{N}-methylbutan-1-amine
SMILES	CNCCCC
Canonical_SMILES	CCCCNC
InChI	1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
InChI_3D	1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
AuxInfo	1/0/N:2,1,3,4,5,6/rA:19nCCCCCNHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s1;s1;/rC:;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,1,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	DB01826_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01826_t1.sdf