CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109708_p7 (10450)

Formula C₇H₁₄N₃S

MW 172.27

InChIKey SNJSEBXVQAYSBI-FDKCZAQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP -0.0065

PSA 71.59

MR 50.0591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.278

PM7_Total_Energy_ev -1777.28344

PM7_Electronic_Energy_ev -9823.92359

PM7_Dipole_Debye 12.6453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.452

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 213.91

PM7_COSMO_Volue_cubic_ang 218.95

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 11.452

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.7655

PM7_Electronigativity_ev 7.7655

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 8.178894649396446

OPENEYE_Name 2-(2-aminothiazol-5-yl)ethyl-dimethyl-ammonium

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

Canonical_SMILES Nc1ncc(s1)CC[NH+](C)C

InChI 1/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/p+1/fC7H14N3S/h10H,8H2/q+1

InChI_3D 1S/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/p+1

AuxInfo 1/1/N:4,5,6,7,1,2,3,9,8,10,11/E:(1,2)/F:m/E:m/rA:25nCCCCCCCNNN+SHHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s1d3;s3;s4s5s7;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-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;-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;2.3692,1.7486,0;2.6357,.9246,0;-3.0057,2.3534,0;

Duplicates CHEMBL109708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.sdf

Formula	C₇H₁₄N₃S
MW	172.27
InChIKey	SNJSEBXVQAYSBI-FDKCZAQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	-0.0065
PSA	71.59
MR	50.0591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.278
PM7_Total_Energy_ev	-1777.28344
PM7_Electronic_Energy_ev	-9823.92359
PM7_Dipole_Debye	12.6453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.452
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	213.91
PM7_COSMO_Volue_cubic_ang	218.95
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	11.452
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.7655
PM7_Electronigativity_ev	7.7655
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	8.178894649396446
OPENEYE_Name	2-(2-aminothiazol-5-yl)ethyl-dimethyl-ammonium
SMILES	c1c(sc(n1)N)CC[NH+](C)C
Canonical_SMILES	Nc1ncc(s1)CC[NH+](C)C
InChI	1/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/p+1/fC7H14N3S/h10H,8H2/q+1
InChI_3D	1S/C7H13N3S/c1-10(2)4-3-6-5-9-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,9)/p+1
AuxInfo	1/1/N:4,5,6,7,1,2,3,9,8,10,11/E:(1,2)/F:m/E:m/rA:25nCCCCCCCNNN+SHHHHHHHHHHHHHH/rB:d1;;;;s2;s6;s1d3;s3;s4s5s7;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-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;-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;2.3692,1.7486,0;2.6357,.9246,0;-3.0057,2.3534,0;
Duplicates	CHEMBL109708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109708_p7.sdf