CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105574_s0_p0 (5772)

Formula C₉H₂₀N₄

MW 184.28

InChIKey VXVSKFUJWKPOTA-YOOYAUSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 7

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 -0.29

logP 3.1891

PSA 99.74

MR 57.9732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.17125

PM7_Total_Energy_ev -2120.48527

PM7_Electronic_Energy_ev -12371.569

PM7_Dipole_Debye 2.91421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev 1.328

PM7_COSMO_Area_square_ang 261.33

PM7_COSMO_Volue_cubic_ang 264.02

PM7_Electron_Affinity_ev -1.328

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 10.631

PM7_Global_Hardness_ev 5.3155

PM7_Global_Softness_ev 0.18812905653278147

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -1.328875

PM7_Electrophilicity_ev 1.4956406970181544

OPENEYE_Name nonanediamidine

SMILES C(=N)(CCCCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCCCC(=N)N

InChI 1/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/f/h10,12H,11,13H2

InChI_3D 1S/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)

AuxInfo 1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:33nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-5.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-3,-7.7942,0;-3.75,-8.2272,0;

Duplicates CHEMBL105574_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.sdf

Formula	C₉H₂₀N₄
MW	184.28
InChIKey	VXVSKFUJWKPOTA-YOOYAUSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	7
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	-0.29
logP	3.1891
PSA	99.74
MR	57.9732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.17125
PM7_Total_Energy_ev	-2120.48527
PM7_Electronic_Energy_ev	-12371.569
PM7_Dipole_Debye	2.91421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	1.328
PM7_COSMO_Area_square_ang	261.33
PM7_COSMO_Volue_cubic_ang	264.02
PM7_Electron_Affinity_ev	-1.328
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	10.631
PM7_Global_Hardness_ev	5.3155
PM7_Global_Softness_ev	0.18812905653278147
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-1.328875
PM7_Electrophilicity_ev	1.4956406970181544
OPENEYE_Name	nonanediamidine
SMILES	C(=N)(CCCCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCCCC(=N)N
InChI	1/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/f/h10,12H,11,13H2
InChI_3D	1S/C9H20N4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)
AuxInfo	1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:33nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-5.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-3,-7.7942,0;-3.75,-8.2272,0;
Duplicates	CHEMBL105574_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105574_s0_p0.sdf