CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111168_p7 (12135)

Formula C₈H₁₆N₃S

MW 186.29

InChIKey IOWMAGKEUMRJAB-SMFNVTTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP -0.0552

PSA 57.6

MR 54.9604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.6547

PM7_Total_Energy_ev -1927.08992

PM7_Electronic_Energy_ev -11210.0612

PM7_Dipole_Debye 13.5784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.113

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 233.5

PM7_COSMO_Volue_cubic_ang 240.29

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 11.113

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -7.5575

PM7_Electronigativity_ev 7.5575

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 8.032035754464914

OPENEYE_Name dimethyl-[2-[2-(methylamino)thiazol-5-yl]ethyl]ammonium

SMILES c1c(sc(n1)NC)CC[NH+](C)C

Canonical_SMILES CNc1ncc(s1)CC[NH+](C)C

InChI 1/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/p+1/fC8H16N3S/h9,11H/q+1

InChI_3D 1S/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/p+1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,10,9,11,12/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCNNN+SHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s7;s1d3;s3s4;s5s6s8;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-3.4687,.9267,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.6357,.9246,0;-3.0057,2.3534,0;

Duplicates CHEMBL111168_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.sdf

Formula	C₈H₁₆N₃S
MW	186.29
InChIKey	IOWMAGKEUMRJAB-SMFNVTTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	-0.0552
PSA	57.6
MR	54.9604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.6547
PM7_Total_Energy_ev	-1927.08992
PM7_Electronic_Energy_ev	-11210.0612
PM7_Dipole_Debye	13.5784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.113
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	233.5
PM7_COSMO_Volue_cubic_ang	240.29
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	11.113
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-7.5575
PM7_Electronigativity_ev	7.5575
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	8.032035754464914
OPENEYE_Name	dimethyl-[2-[2-(methylamino)thiazol-5-yl]ethyl]ammonium
SMILES	c1c(sc(n1)NC)CC[NH+](C)C
Canonical_SMILES	CNc1ncc(s1)CC[NH+](C)C
InChI	1/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/p+1/fC8H16N3S/h9,11H/q+1
InChI_3D	1S/C8H15N3S/c1-9-8-10-6-7(12-8)4-5-11(2)3/h6H,4-5H2,1-3H3,(H,9,10)/p+1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,10,9,11,12/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCNNN+SHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s7;s1d3;s3s4;s5s6s8;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-3.4687,.9267,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;2.2646,1.2597,0;-3.16,1.8779,0;.5007,1.5426,0;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;2.6357,.9246,0;-3.0057,2.3534,0;
Duplicates	CHEMBL111168_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111168_p7.sdf