CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103023_s0_p7 (3133)

Formula C₁₂H₂₈N₄

MW 228.38

InChIKey IJJOXGOHGUOKBS-KLXRAZHZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 4.7878

PSA 104.08

MR 74.3196

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 283.6519

PM7_Total_Energy_ev -2584.24484

PM7_Electronic_Energy_ev -16998.60953

PM7_Dipole_Debye 0.00314

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -15.526

PM7_LUMO_Energy_ev -6.037

PM7_COSMO_Area_square_ang 325.35

PM7_COSMO_Volue_cubic_ang 331.88

PM7_Electron_Affinity_ev 6.037

PM7_Ionization_Energy_ev 15.526

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -10.7815

PM7_Electronigativity_ev 10.7815

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 12.250051875856254

OPENEYE_Name (1,12-diamino-12-azaniumylidene-dodecylidene)ammonium

SMILES C(=[NH2+])(CCCCCCCCCCC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])CCCCCCCCCCC(=[NH2])N

InChI 1/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)/p+2/fC12H28N4/h13-16H2/q+2

InChI_3D 1S/C12H28N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10,13-16H2

AuxInfo 1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s13;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;1.25,.433,0;-6.75,-9.9593,0;-.25,1.299,0;-1,.866,0;-4.5,-10.3923,0;-5.25,-10.8253,0;1.25,-.433,0;-6.75,-9.0933,0;

Duplicates CHEMBL103023_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.sdf

Formula	C₁₂H₂₈N₄
MW	228.38
InChIKey	IJJOXGOHGUOKBS-KLXRAZHZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	4.7878
PSA	104.08
MR	74.3196
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	283.6519
PM7_Total_Energy_ev	-2584.24484
PM7_Electronic_Energy_ev	-16998.60953
PM7_Dipole_Debye	0.00314
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-15.526
PM7_LUMO_Energy_ev	-6.037
PM7_COSMO_Area_square_ang	325.35
PM7_COSMO_Volue_cubic_ang	331.88
PM7_Electron_Affinity_ev	6.037
PM7_Ionization_Energy_ev	15.526
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-10.7815
PM7_Electronigativity_ev	10.7815
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	12.250051875856254
OPENEYE_Name	(1,12-diamino-12-azaniumylidene-dodecylidene)ammonium
SMILES	C(=[NH2+])(CCCCCCCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCCCCCCC(=[NH2])N
InChI	1/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)/p+2/fC12H28N4/h13-16H2/q+2
InChI_3D	1S/C12H28N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10,13-16H2
AuxInfo	1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s13;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;1.25,.433,0;-6.75,-9.9593,0;-.25,1.299,0;-1,.866,0;-4.5,-10.3923,0;-5.25,-10.8253,0;1.25,-.433,0;-6.75,-9.0933,0;
Duplicates	CHEMBL103023_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p7.sdf