CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106117_s0_p7 (6421)

Formula C₉H₂₄N₆S

MW 248.39

InChIKey XURRNBSODMWJJF-AOGWVJMJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.57

logP 2.6663

PSA 153.44

MR 73.093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.25161

PM7_Total_Energy_ev -2710.07509

PM7_Electronic_Energy_ev -16859.31201

PM7_Dipole_Debye 3.19173

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.994

PM7_LUMO_Energy_ev -5.5

PM7_COSMO_Area_square_ang 320

PM7_COSMO_Volue_cubic_ang 325.32

PM7_Electron_Affinity_ev 5.5

PM7_Ionization_Energy_ev 12.994

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -9.247

PM7_Electronigativity_ev 9.247

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 11.410062583400054

OPENEYE_Name [amino-[3-[4-[[amino(azaniumylidene)methyl]amino]butylsulfanyl]propylamino]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NCCCSCCCCNC(=[NH2])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)/p+2/fC9H24N6S/h14-15H,10-13H2/q+2

InChI_3D 1S/C9H24N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h14-15H,1-7,10-13H2

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/E:m/rA:40nCCCCCCCCCN+N+NNNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;d1;d2;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;s10;s11;/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;1.25,-.433,0;2.25,9.9593,0;

Duplicates CHEMBL106117_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.sdf

Formula	C₉H₂₄N₆S
MW	248.39
InChIKey	XURRNBSODMWJJF-AOGWVJMJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.57
logP	2.6663
PSA	153.44
MR	73.093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.25161
PM7_Total_Energy_ev	-2710.07509
PM7_Electronic_Energy_ev	-16859.31201
PM7_Dipole_Debye	3.19173
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.994
PM7_LUMO_Energy_ev	-5.5
PM7_COSMO_Area_square_ang	320
PM7_COSMO_Volue_cubic_ang	325.32
PM7_Electron_Affinity_ev	5.5
PM7_Ionization_Energy_ev	12.994
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-9.247
PM7_Electronigativity_ev	9.247
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	11.410062583400054
OPENEYE_Name	[amino-[3-[4-[[amino(azaniumylidene)methyl]amino]butylsulfanyl]propylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCSCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCSCCCCNC(=[NH2])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)/p+2/fC9H24N6S/h14-15H,10-13H2/q+2
InChI_3D	1S/C9H24N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h14-15H,1-7,10-13H2
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/E:m/rA:40nCCCCCCCCCN+N+NNNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;d1;d2;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;s10;s11;/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;1.25,-.433,0;2.25,9.9593,0;
Duplicates	CHEMBL106117_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106117_s0_p7.sdf