CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03854_p0 (4145)

Formula C₅H₁₄N₂

MW 102.18

InChIKey VHRGRCVQAFMJIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.4747

PSA 52.04

MR 31.5638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.92387

PM7_Total_Energy_ev -1175.73061

PM7_Electronic_Energy_ev -5519.05474

PM7_Dipole_Debye 2.29964

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 3.42

PM7_COSMO_Area_square_ang 166.66

PM7_COSMO_Volue_cubic_ang 154.76

PM7_Electron_Affinity_ev -3.42

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 12.981

PM7_Global_Hardness_ev 6.4905

PM7_Global_Softness_ev 0.154071335028118

PM7_Chemical_Potential_ev -3.0705

PM7_Electronigativity_ev 3.0705

PM7_Back_Donation_Energy_ev -1.622625

PM7_Electrophilicity_ev 0.7262899815114398

OPENEYE_Name pentane-1,5-diamine

SMILES C(CCN)CCN

Canonical_SMILES NCCCCCN

InChI 1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

InChI_3D 1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:21nCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;3.25,-.433,0;-3.25,-.433,0;-3.25,.433,0;

Duplicates DB03854_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.sdf

Formula	C₅H₁₄N₂
MW	102.18
InChIKey	VHRGRCVQAFMJIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.4747
PSA	52.04
MR	31.5638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.92387
PM7_Total_Energy_ev	-1175.73061
PM7_Electronic_Energy_ev	-5519.05474
PM7_Dipole_Debye	2.29964
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	3.42
PM7_COSMO_Area_square_ang	166.66
PM7_COSMO_Volue_cubic_ang	154.76
PM7_Electron_Affinity_ev	-3.42
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	12.981
PM7_Global_Hardness_ev	6.4905
PM7_Global_Softness_ev	0.154071335028118
PM7_Chemical_Potential_ev	-3.0705
PM7_Electronigativity_ev	3.0705
PM7_Back_Donation_Energy_ev	-1.622625
PM7_Electrophilicity_ev	0.7262899815114398
OPENEYE_Name	pentane-1,5-diamine
SMILES	C(CCN)CCN
Canonical_SMILES	NCCCCCN
InChI	1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
InChI_3D	1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:21nCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;3.25,-.433,0;-3.25,-.433,0;-3.25,.433,0;
Duplicates	DB03854_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03854_p0.sdf