CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106117_s0_p0 (6420)

Formula C₉H₂₂N₆S

MW 246.37

InChIKey XURRNBSODMWJJF-CJAKQGBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.57

logP 2.2379

PSA 149.1

MR 71.1676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.07853

PM7_Total_Energy_ev -2695.52971

PM7_Electronic_Energy_ev -16417.16394

PM7_Dipole_Debye 0.89224

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 313.47

PM7_COSMO_Volue_cubic_ang 319.27

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.469375261324042

OPENEYE_Name 1-[3-(4-guanidinobutylsulfanyl)propyl]guanidine

SMILES C(=N)(N)NCCCCSCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCSCCCCNC(=N)N

InChI 1/C9H22N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)/f/h10,12,14-15H,11,13H2

InChI_3D 1S/C9H22N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15,16/E:(10,11)(12,13)/F:m/rA:38nCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s8s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:;3.5,9.5263,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;3.5,7.7942,0;1.5,4.3301,0;2.5,6.0622,0;1,0,0;2.5,9.5263,0;-.5,-.866,0;4,10.3923,0;-.5,.866,0;4,8.6603,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.25,.433,0;2.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;3.75,10.8253,0;4.5,10.3923,0;-1,.866,0;4.5,8.6603,0;

Duplicates CHEMBL106117_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.sdf

Formula	C₉H₂₂N₆S
MW	246.37
InChIKey	XURRNBSODMWJJF-CJAKQGBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.57
logP	2.2379
PSA	149.1
MR	71.1676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.07853
PM7_Total_Energy_ev	-2695.52971
PM7_Electronic_Energy_ev	-16417.16394
PM7_Dipole_Debye	0.89224
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	313.47
PM7_COSMO_Volue_cubic_ang	319.27
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.469375261324042
OPENEYE_Name	1-[3-(4-guanidinobutylsulfanyl)propyl]guanidine
SMILES	C(=N)(N)NCCCCSCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCSCCCCNC(=N)N
InChI	1/C9H22N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)/f/h10,12,14-15H,11,13H2
InChI_3D	1S/C9H22N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15,16/E:(10,11)(12,13)/F:m/rA:38nCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s8s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:;3.5,9.5263,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;3.5,7.7942,0;1.5,4.3301,0;2.5,6.0622,0;1,0,0;2.5,9.5263,0;-.5,-.866,0;4,10.3923,0;-.5,.866,0;4,8.6603,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.25,.433,0;2.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;3.75,10.8253,0;4.5,10.3923,0;-1,.866,0;4.5,8.6603,0;
Duplicates	CHEMBL106117_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p0.sdf