CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102933_s0_p7 (3043)

Formula C₁₁H₂₆N₄

MW 214.35

InChIKey UEBKTDKOPUCXBI-HEJBVYANNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 9

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 0.7

logP 4.3977

PSA 104.08

MR 69.5126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.30805

PM7_Total_Energy_ev -2434.16876

PM7_Electronic_Energy_ev -15601.76573

PM7_Dipole_Debye 2.87133

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -15.898

PM7_LUMO_Energy_ev -6.156

PM7_COSMO_Area_square_ang 305.52

PM7_COSMO_Volue_cubic_ang 310.1

PM7_Electron_Affinity_ev 6.156

PM7_Ionization_Energy_ev 15.898

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -11.027

PM7_Electronigativity_ev 11.027

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 12.48149548347362

OPENEYE_Name (1,11-diamino-11-azaniumylidene-undecylidene)ammonium

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

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

InChI 1/C11H24N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H3,12,13)(H3,14,15)/p+2/fC11H26N4/h12-15H2/q+2

InChI_3D 1S/C11H26N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9,12-15H2

AuxInfo 1/1/N:11,9,10,7,8,5,6,3,4,1,2,12,14,13,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)/gE:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s12;s13;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-6,-8.6603,0;-.5,.866,0;-4.5,-9.5263,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;1.25,.433,0;-6.25,-9.0933,0;-.25,1.299,0;-1,.866,0;-4,-9.5263,0;-4.75,-9.9593,0;1.25,-.433,0;-6.25,-8.2272,0;

Duplicates CHEMBL102933_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.sdf

Formula	C₁₁H₂₆N₄
MW	214.35
InChIKey	UEBKTDKOPUCXBI-HEJBVYANNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	9
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	0.7
logP	4.3977
PSA	104.08
MR	69.5126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.30805
PM7_Total_Energy_ev	-2434.16876
PM7_Electronic_Energy_ev	-15601.76573
PM7_Dipole_Debye	2.87133
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-15.898
PM7_LUMO_Energy_ev	-6.156
PM7_COSMO_Area_square_ang	305.52
PM7_COSMO_Volue_cubic_ang	310.1
PM7_Electron_Affinity_ev	6.156
PM7_Ionization_Energy_ev	15.898
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-11.027
PM7_Electronigativity_ev	11.027
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	12.48149548347362
OPENEYE_Name	(1,11-diamino-11-azaniumylidene-undecylidene)ammonium
SMILES	C(=[NH2+])(CCCCCCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCCCCCC(=[NH2])N
InChI	1/C11H24N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H3,12,13)(H3,14,15)/p+2/fC11H26N4/h12-15H2/q+2
InChI_3D	1S/C11H26N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9,12-15H2
AuxInfo	1/1/N:11,9,10,7,8,5,6,3,4,1,2,12,14,13,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)/gE:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s12;s13;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-6,-8.6603,0;-.5,.866,0;-4.5,-9.5263,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;1.25,.433,0;-6.25,-9.0933,0;-.25,1.299,0;-1,.866,0;-4,-9.5263,0;-4.75,-9.9593,0;1.25,-.433,0;-6.25,-8.2272,0;
Duplicates	CHEMBL102933_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p7.sdf