CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04188_p7 (4493)

Formula C₁₂H₂₂N₂

MW 194.32

InChIKey IKSQCMLJDHRWOA-LNDIICLQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.22

logP -0.4244

PSA 33.22

MR 64.3808

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 418.5279

PM7_Total_Energy_ev -2125.28544

PM7_Electronic_Energy_ev -13151.70212

PM7_Dipole_Debye 0.10522

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.021

PM7_LUMO_Energy_ev -6.44

PM7_COSMO_Area_square_ang 288.64

PM7_COSMO_Volue_cubic_ang 291.94

PM7_Electron_Affinity_ev 6.44

PM7_Ionization_Energy_ev 16.021

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -11.2305

PM7_Electronigativity_ev 11.2305

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 13.163983952614549

OPENEYE_Name buta-2,3-dienyl-[4-(buta-2,3-dienylammonio)butyl]ammonium

SMILES C(=C)=CC[NH2+]CCCC[NH2+]CC=C=C

Canonical_SMILES C=C=CC[NH2+]CCCC[NH2+]CC=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/p+2/fC12H22N2/h13-14H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-6.5,-7.7942,0;1,0,0;-7.5,-7.7942,0;-1,0,0;-5.5,-7.7942,0;-1.5,-.866,0;-5,-6.9282,0;-3,-3.4641,0;-3.5,-4.3301,0;-2.5,-2.5981,0;-4,-5.1962,0;-2,-1.7321,0;-4.5,-6.0622,0;1.25,.433,0;1.25,-.433,0;-7.75,-8.2272,0;-7.75,-7.3612,0;-1.25,.433,0;-5.25,-8.2272,0;-1.067,-1.116,0;-1.933,-.616,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-1.567,-1.9821,0;-4.933,-5.8122,0;-2.433,-1.4821,0;-4.067,-6.3122,0;

Duplicates DB04188_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.sdf

Formula	C₁₂H₂₂N₂
MW	194.32
InChIKey	IKSQCMLJDHRWOA-LNDIICLQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.22
logP	-0.4244
PSA	33.22
MR	64.3808
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	418.5279
PM7_Total_Energy_ev	-2125.28544
PM7_Electronic_Energy_ev	-13151.70212
PM7_Dipole_Debye	0.10522
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.021
PM7_LUMO_Energy_ev	-6.44
PM7_COSMO_Area_square_ang	288.64
PM7_COSMO_Volue_cubic_ang	291.94
PM7_Electron_Affinity_ev	6.44
PM7_Ionization_Energy_ev	16.021
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-11.2305
PM7_Electronigativity_ev	11.2305
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	13.163983952614549
OPENEYE_Name	buta-2,3-dienyl-[4-(buta-2,3-dienylammonio)butyl]ammonium
SMILES	C(=C)=CC[NH2+]CCCC[NH2+]CC=C=C
Canonical_SMILES	C=C=CC[NH2+]CCCC[NH2+]CC=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/p+2/fC12H22N2/h13-14H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-6.5,-7.7942,0;1,0,0;-7.5,-7.7942,0;-1,0,0;-5.5,-7.7942,0;-1.5,-.866,0;-5,-6.9282,0;-3,-3.4641,0;-3.5,-4.3301,0;-2.5,-2.5981,0;-4,-5.1962,0;-2,-1.7321,0;-4.5,-6.0622,0;1.25,.433,0;1.25,-.433,0;-7.75,-8.2272,0;-7.75,-7.3612,0;-1.25,.433,0;-5.25,-8.2272,0;-1.067,-1.116,0;-1.933,-.616,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-1.567,-1.9821,0;-4.933,-5.8122,0;-2.433,-1.4821,0;-4.067,-6.3122,0;
Duplicates	DB04188_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04188_p7.sdf