CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102933_s0_p0 (3042)

Formula C₁₁H₂₄N₄

MW 212.34

InChIKey UEBKTDKOPUCXBI-JKTBOAOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 3.9693

PSA 99.74

MR 67.5872

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.80673

PM7_Total_Energy_ev -2420.40622

PM7_Electronic_Energy_ev -15058.28717

PM7_Dipole_Debye 6.8748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 1.352

PM7_COSMO_Area_square_ang 301.63

PM7_COSMO_Volue_cubic_ang 307.13

PM7_Electron_Affinity_ev -1.352

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev -3.969

PM7_Electronigativity_ev 3.969

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 1.4802632024055629

OPENEYE_Name undecanediamidine

SMILES C(=N)(CCCCCCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCCCCCC(=N)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)/f/h12,14H,13,15H2

InChI_3D 1S/C11H24N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H3,12,13)(H3,14,15)

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:(2,3)(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/rA:39nCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;w1;w2;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;/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;

Duplicates CHEMBL102933_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.sdf

Formula	C₁₁H₂₄N₄
MW	212.34
InChIKey	UEBKTDKOPUCXBI-JKTBOAOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	3.9693
PSA	99.74
MR	67.5872
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.80673
PM7_Total_Energy_ev	-2420.40622
PM7_Electronic_Energy_ev	-15058.28717
PM7_Dipole_Debye	6.8748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	1.352
PM7_COSMO_Area_square_ang	301.63
PM7_COSMO_Volue_cubic_ang	307.13
PM7_Electron_Affinity_ev	-1.352
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	-3.969
PM7_Electronigativity_ev	3.969
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	1.4802632024055629
OPENEYE_Name	undecanediamidine
SMILES	C(=N)(CCCCCCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCCCCCC(=N)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)/f/h12,14H,13,15H2
InChI_3D	1S/C11H24N4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H3,12,13)(H3,14,15)
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:(2,3)(4,5)(6,7)(8,9)(10,11)(12,14)(13,15)/rA:39nCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;w1;w2;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;/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;
Duplicates	CHEMBL102933_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102933_s0_p0.sdf