CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04188_p0 (4492)

Formula C₁₂H₂₀N₂

MW 192.3

InChIKey IKSQCMLJDHRWOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.22

logP 2.4098

PSA 24.06

MR 61.8654

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.1002

PM7_Total_Energy_ev -2110.11912

PM7_Electronic_Energy_ev -12366.87543

PM7_Dipole_Debye 2.59654

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 290.32

PM7_COSMO_Volue_cubic_ang 282.83

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 2.830918289105214

OPENEYE_Name ~{N},~{N}'-bis(buta-2,3-dienyl)butane-1,4-diamine

SMILES C(=C)=CCNCCCCNCC=C=C

Canonical_SMILES C=C=CCNCCCCNCC=C=C

InChI 1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2

InChI_3D 1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;d1;d2;s5;s6;;s9;s9;s10;s7s11;s8s12;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-1.5,-7.7942,0;1,0,0;-2.5,-7.7942,0;-1,0,0;-.5,-7.7942,0;-1.5,-.866,0;0,-6.9282,0;-1,-3.4641,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-5.1962,0;-2,-1.7321,0;.5,-6.0622,0;1.25,.433,0;1.25,-.433,0;-2.75,-8.2272,0;-2.75,-7.3612,0;-1.25,.433,0;-.25,-8.2272,0;-1.067,-1.116,0;-1.933,-.616,0;-.433,-6.6782,0;.433,-7.1782,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.067,-4.0801,0;-.933,-4.5801,0;-1.933,-2.8481,0;-1.067,-2.3481,0;.433,-4.9462,0;-.433,-5.4462,0;-2.5,-1.7321,0;1,-6.0622,0;

Duplicates DB04188_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.sdf

Formula	C₁₂H₂₀N₂
MW	192.3
InChIKey	IKSQCMLJDHRWOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.22
logP	2.4098
PSA	24.06
MR	61.8654
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.1002
PM7_Total_Energy_ev	-2110.11912
PM7_Electronic_Energy_ev	-12366.87543
PM7_Dipole_Debye	2.59654
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	290.32
PM7_COSMO_Volue_cubic_ang	282.83
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	2.830918289105214
OPENEYE_Name	~{N},~{N}'-bis(buta-2,3-dienyl)butane-1,4-diamine
SMILES	C(=C)=CCNCCCCNCC=C=C
Canonical_SMILES	C=C=CCNCCCCNCC=C=C
InChI	1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChI_3D	1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;d1;d2;s5;s6;;s9;s9;s10;s7s11;s8s12;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-1.5,-7.7942,0;1,0,0;-2.5,-7.7942,0;-1,0,0;-.5,-7.7942,0;-1.5,-.866,0;0,-6.9282,0;-1,-3.4641,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-5.1962,0;-2,-1.7321,0;.5,-6.0622,0;1.25,.433,0;1.25,-.433,0;-2.75,-8.2272,0;-2.75,-7.3612,0;-1.25,.433,0;-.25,-8.2272,0;-1.067,-1.116,0;-1.933,-.616,0;-.433,-6.6782,0;.433,-7.1782,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.067,-4.0801,0;-.933,-4.5801,0;-1.933,-2.8481,0;-1.067,-2.3481,0;.433,-4.9462,0;-.433,-5.4462,0;-2.5,-1.7321,0;1,-6.0622,0;
Duplicates	DB04188_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p0.sdf