CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105647_s0_p0 (5854)

Formula C₈H₂₀N₆O

MW 216.29

InChIKey BAJPVZCGJJFQBD-HKKSJUBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -2.8

logP 1.1312

PSA 133.03

MR 59.8546

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.58337

PM7_Total_Energy_ev -2663.75725

PM7_Electronic_Energy_ev -15574.69647

PM7_Dipole_Debye 5.10563

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 1.43

PM7_COSMO_Area_square_ang 282.89

PM7_COSMO_Volue_cubic_ang 281.01

PM7_Electron_Affinity_ev -1.43

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 10.456

PM7_Global_Hardness_ev 5.228

PM7_Global_Softness_ev 0.19127773527161437

PM7_Chemical_Potential_ev -3.798

PM7_Electronigativity_ev 3.798

PM7_Back_Donation_Energy_ev -1.307

PM7_Electrophilicity_ev 1.3795719204284622

OPENEYE_Name 1-[3-(3-guanidinopropoxy)propyl]guanidine

SMILES C(=N)(N)NCCCOCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCOCCCNC(=N)N

InChI 1/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)/f/h9,11,13-14H,10,12H2

InChI_3D 1S/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/rA:35nCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;/rC:;3,8.6603,0;.5,2.5981,0;2.5,6.0622,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;2,5.1962,0;1,0,0;2,8.6603,0;-.5,-.866,0;3.5,9.5263,0;-.5,.866,0;3.5,7.7942,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;3.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.25,.433,0;1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;3.25,9.9593,0;4,9.5263,0;-1,.866,0;4,7.7942,0;

Duplicates CHEMBL105647_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.sdf

Formula	C₈H₂₀N₆O
MW	216.29
InChIKey	BAJPVZCGJJFQBD-HKKSJUBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-2.8
logP	1.1312
PSA	133.03
MR	59.8546
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.58337
PM7_Total_Energy_ev	-2663.75725
PM7_Electronic_Energy_ev	-15574.69647
PM7_Dipole_Debye	5.10563
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	1.43
PM7_COSMO_Area_square_ang	282.89
PM7_COSMO_Volue_cubic_ang	281.01
PM7_Electron_Affinity_ev	-1.43
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	10.456
PM7_Global_Hardness_ev	5.228
PM7_Global_Softness_ev	0.19127773527161437
PM7_Chemical_Potential_ev	-3.798
PM7_Electronigativity_ev	3.798
PM7_Back_Donation_Energy_ev	-1.307
PM7_Electrophilicity_ev	1.3795719204284622
OPENEYE_Name	1-[3-(3-guanidinopropoxy)propyl]guanidine
SMILES	C(=N)(N)NCCCOCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCOCCCNC(=N)N
InChI	1/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)/f/h9,11,13-14H,10,12H2
InChI_3D	1S/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/rA:35nCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;/rC:;3,8.6603,0;.5,2.5981,0;2.5,6.0622,0;0,1.7321,0;3,6.9282,0;1,3.4641,0;2,5.1962,0;1,0,0;2,8.6603,0;-.5,-.866,0;3.5,9.5263,0;-.5,.866,0;3.5,7.7942,0;1.5,4.3301,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;3.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.25,.433,0;1.75,8.2272,0;-.25,-1.299,0;-1,-.866,0;3.25,9.9593,0;4,9.5263,0;-1,.866,0;4,7.7942,0;
Duplicates	CHEMBL105647_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105647_s0_p0.sdf