CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05722_m1_p0 (5550)

Formula C₁₄H₃₂N₄

MW 256.43

InChIKey XFWLTFZLLXVKDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.2846

PSA 48.12

MR 80.1448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.70234

PM7_Total_Energy_ev -2895.78062

PM7_Electronic_Energy_ev -19943.40413

PM7_Dipole_Debye 2.76

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 372.04

PM7_COSMO_Volue_cubic_ang 374.55

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 9.79

PM7_Global_Hardness_ev 4.895

PM7_Global_Softness_ev 0.20429009193054137

PM7_Chemical_Potential_ev -4.095

PM7_Electronigativity_ev 4.095

PM7_Back_Donation_Energy_ev -1.22375

PM7_Electrophilicity_ev 1.7128728294177733

OPENEYE_Name (~{Z})-~{N},~{N}'-bis[3-(ethylamino)propyl]but-2-ene-1,4-diamine

SMILES C(=CCNCCCNCC)CNCCCNCC

Canonical_SMILES CCNCCCNC/C=CCNCCCNCC

InChI 1/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3

InChI_3D 1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-

AuxInfo 1/0/N:3,4,9,10,1,2,7,8,5,6,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s3;s4;s7;s8;s7;s8;s5s11;s6s12;s9s13;s10s14;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;3,5.1962,0;5.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;2.5,-2.5981,0;2,5.1962,0;5,-3.4641,0;-.5,2.5981,0;1.5,-2.5981,0;.5,4.3301,0;3.5,-2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,5.1962,0;4.5,-2.5981,0;.5,0,0;-1,-.866,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;5.933,-4.0801,0;5.067,-4.5801,0;5.75,-4.7631,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.433,3.2141,0;-.433,3.7141,0;2.5,-2.0981,0;2.5,-3.0981,0;2,4.6962,0;2,5.6962,0;4.567,-3.7141,0;5.433,-3.2141,0;-.933,2.8481,0;-.067,2.3481,0;1.5,-3.0981,0;1.5,-2.0981,0;.067,4.5801,0;.933,4.0801,0;3.5,-2.0981,0;3.5,-3.0981,0;-1.5,1.7321,0;.25,-3.0311,0;.75,5.6292,0;4.75,-2.1651,0;

Duplicates DB05722_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.sdf

Formula	C₁₄H₃₂N₄
MW	256.43
InChIKey	XFWLTFZLLXVKDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.2846
PSA	48.12
MR	80.1448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.70234
PM7_Total_Energy_ev	-2895.78062
PM7_Electronic_Energy_ev	-19943.40413
PM7_Dipole_Debye	2.76
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	372.04
PM7_COSMO_Volue_cubic_ang	374.55
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	9.79
PM7_Global_Hardness_ev	4.895
PM7_Global_Softness_ev	0.20429009193054137
PM7_Chemical_Potential_ev	-4.095
PM7_Electronigativity_ev	4.095
PM7_Back_Donation_Energy_ev	-1.22375
PM7_Electrophilicity_ev	1.7128728294177733
OPENEYE_Name	(~{Z})-~{N},~{N}'-bis[3-(ethylamino)propyl]but-2-ene-1,4-diamine
SMILES	C(=CCNCCCNCC)CNCCCNCC
Canonical_SMILES	CCNCCCNC/C=CCNCCCNCC
InChI	1/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3
InChI_3D	1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-
AuxInfo	1/0/N:3,4,9,10,1,2,7,8,5,6,13,14,11,12,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s3;s4;s7;s8;s7;s8;s5s11;s6s12;s9s13;s10s14;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;3,5.1962,0;5.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;2.5,-2.5981,0;2,5.1962,0;5,-3.4641,0;-.5,2.5981,0;1.5,-2.5981,0;.5,4.3301,0;3.5,-2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,5.1962,0;4.5,-2.5981,0;.5,0,0;-1,-.866,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;5.933,-4.0801,0;5.067,-4.5801,0;5.75,-4.7631,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.433,3.2141,0;-.433,3.7141,0;2.5,-2.0981,0;2.5,-3.0981,0;2,4.6962,0;2,5.6962,0;4.567,-3.7141,0;5.433,-3.2141,0;-.933,2.8481,0;-.067,2.3481,0;1.5,-3.0981,0;1.5,-2.0981,0;.067,4.5801,0;.933,4.0801,0;3.5,-2.0981,0;3.5,-3.0981,0;-1.5,1.7321,0;.25,-3.0311,0;.75,5.6292,0;4.75,-2.1651,0;
Duplicates	DB05722_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05722_m1_p0.sdf