CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04333_p0 (4643)

Formula C₈H₂₀N₂

MW 144.26

InChIKey PWGJDPKCLMLPJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 10

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 1.64

logP 2.645

PSA 52.04

MR 45.9848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.16476

PM7_Total_Energy_ev -1625.71071

PM7_Electronic_Energy_ev -9001.41305

PM7_Dipole_Debye 3.2842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev 3.4

PM7_COSMO_Area_square_ang 226.41

PM7_COSMO_Volue_cubic_ang 220.36

PM7_Electron_Affinity_ev -3.4

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 12.954

PM7_Global_Hardness_ev 6.477

PM7_Global_Softness_ev 0.1543924656476764

PM7_Chemical_Potential_ev -3.077

PM7_Electronigativity_ev 3.077

PM7_Back_Donation_Energy_ev -1.61925

PM7_Electrophilicity_ev 0.7308884514435695

OPENEYE_Name octane-1,8-diamine

SMILES C(CCCCN)CCCN

Canonical_SMILES NCCCCCCCCN

InChI 1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2

InChI_3D 1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;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,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4.25,-.433,0;-4.25,.433,0;5.25,.433,0;5.25,-.433,0;

Duplicates DB04333_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.sdf

Formula	C₈H₂₀N₂
MW	144.26
InChIKey	PWGJDPKCLMLPJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	10
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	1.64
logP	2.645
PSA	52.04
MR	45.9848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.16476
PM7_Total_Energy_ev	-1625.71071
PM7_Electronic_Energy_ev	-9001.41305
PM7_Dipole_Debye	3.2842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	3.4
PM7_COSMO_Area_square_ang	226.41
PM7_COSMO_Volue_cubic_ang	220.36
PM7_Electron_Affinity_ev	-3.4
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	12.954
PM7_Global_Hardness_ev	6.477
PM7_Global_Softness_ev	0.1543924656476764
PM7_Chemical_Potential_ev	-3.077
PM7_Electronigativity_ev	3.077
PM7_Back_Donation_Energy_ev	-1.61925
PM7_Electrophilicity_ev	0.7308884514435695
OPENEYE_Name	octane-1,8-diamine
SMILES	C(CCCCN)CCCN
Canonical_SMILES	NCCCCCCCCN
InChI	1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
InChI_3D	1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;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,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4.25,-.433,0;-4.25,.433,0;5.25,.433,0;5.25,-.433,0;
Duplicates	DB04333_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04333_p0.sdf