CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04684_p0 (5002)

Formula C₁₂H₂₉N₃

MW 215.38

InChIKey MRNZSTMRDWRNNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.4057

PSA 64.07

MR 68.0145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.00648

PM7_Total_Energy_ev -2424.74768

PM7_Electronic_Energy_ev -15650.19214

PM7_Dipole_Debye 1.93409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 3.065

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 324.09

PM7_Electron_Affinity_ev -3.065

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 12.078

PM7_Global_Hardness_ev 6.039

PM7_Global_Softness_ev 0.16559032952475575

PM7_Chemical_Potential_ev -2.974

PM7_Electronigativity_ev 2.974

PM7_Back_Donation_Energy_ev -1.50975

PM7_Electrophilicity_ev 0.7322964066898493

OPENEYE_Name ~{N}'-(6-aminohexyl)hexane-1,6-diamine

SMILES C(CCCNCCCCCCN)CCN

Canonical_SMILES NCCCCCCNCCCCCCN

InChI 1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

InChI_3D 1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;6,3.4641,0;1,0,0;5.5,2.5981,0;-1,0,0;6.5,4.3301,0;2,0,0;5,1.7321,0;-2,0,0;7,5.1962,0;3,0,0;4.5,.866,0;-3,0,0;7.5,6.0622,0;4,0,0;0,-.5,0;0,.5,0;5.567,3.7141,0;6.433,3.2141,0;1,.5,0;1,-.5,0;5.933,2.3481,0;5.067,2.8481,0;-1,-.5,0;-1,.5,0;6.067,4.5801,0;6.933,4.0801,0;2,.5,0;2,-.5,0;5.433,1.482,0;4.567,1.9821,0;-2,-.5,0;-2,.5,0;6.567,5.4462,0;7.433,4.9462,0;3,.5,0;3,-.5,0;4.933,.616,0;4.067,1.116,0;-3.25,-.433,0;-3.25,.433,0;7.25,6.4952,0;8,6.0622,0;4.25,-.433,0;

Duplicates DB04684_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.sdf

Formula	C₁₂H₂₉N₃
MW	215.38
InChIKey	MRNZSTMRDWRNNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.4057
PSA	64.07
MR	68.0145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.00648
PM7_Total_Energy_ev	-2424.74768
PM7_Electronic_Energy_ev	-15650.19214
PM7_Dipole_Debye	1.93409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	3.065
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	324.09
PM7_Electron_Affinity_ev	-3.065
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	12.078
PM7_Global_Hardness_ev	6.039
PM7_Global_Softness_ev	0.16559032952475575
PM7_Chemical_Potential_ev	-2.974
PM7_Electronigativity_ev	2.974
PM7_Back_Donation_Energy_ev	-1.50975
PM7_Electrophilicity_ev	0.7322964066898493
OPENEYE_Name	~{N}'-(6-aminohexyl)hexane-1,6-diamine
SMILES	C(CCCNCCCCCCN)CCN
Canonical_SMILES	NCCCCCCNCCCCCCN
InChI	1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
InChI_3D	1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;6,3.4641,0;1,0,0;5.5,2.5981,0;-1,0,0;6.5,4.3301,0;2,0,0;5,1.7321,0;-2,0,0;7,5.1962,0;3,0,0;4.5,.866,0;-3,0,0;7.5,6.0622,0;4,0,0;0,-.5,0;0,.5,0;5.567,3.7141,0;6.433,3.2141,0;1,.5,0;1,-.5,0;5.933,2.3481,0;5.067,2.8481,0;-1,-.5,0;-1,.5,0;6.067,4.5801,0;6.933,4.0801,0;2,.5,0;2,-.5,0;5.433,1.482,0;4.567,1.9821,0;-2,-.5,0;-2,.5,0;6.567,5.4462,0;7.433,4.9462,0;3,.5,0;3,-.5,0;4.933,.616,0;4.067,1.116,0;-3.25,-.433,0;-3.25,.433,0;7.25,6.4952,0;8,6.0622,0;4.25,-.433,0;
Duplicates	DB04684_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p0.sdf