CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195126_m2_p7 (108322)

Formula C₉H₁₀N₃S

MW 192.26

InChIKey FWSCINFUBQNPJM-JKGWNFEGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 0.947

PSA 81.66

MR 54.2761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.25466

PM7_Total_Energy_ev -1967.44613

PM7_Electronic_Energy_ev -10933.45852

PM7_Dipole_Debye 19.2255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.138

PM7_LUMO_Energy_ev -4.36

PM7_COSMO_Area_square_ang 219.19

PM7_COSMO_Volue_cubic_ang 227.04

PM7_Electron_Affinity_ev 4.36

PM7_Ionization_Energy_ev 12.138

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -8.249

PM7_Electronigativity_ev 8.249

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 8.748521599382874

OPENEYE_Name [4-(thiadiazol-4-yl)phenyl]methylammonium

SMILES c1cc(ccc1c2csnn2)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1csnn1

InChI 1/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2/p+1/fC9H10N3S/h10H/q+1

InChI_3D 1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2/p+1

AuxInfo 1/1/N:3,4,1,2,9,5,7,6,8,12,10,11,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCNNN+SHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s7;s8;d10;s9;s5s11;s1;s2;s3;s4;s5;s9;s9;s12;s12;s12;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.3065,.9518,0;-.5888,-.8082,0;-1.7727,-2.4331,0;;-2.3615,-3.2414,0;1.0015,0,0;1.3133,.9518,0;-2.9504,-4.0496,0;.5008,1.5426,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-.7821,1.1061,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.3545,-3.7552,0;-2.5462,-4.3441,0;-3.2448,-4.4538,0;

Duplicates ChEBI195126_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.sdf

Formula	C₉H₁₀N₃S
MW	192.26
InChIKey	FWSCINFUBQNPJM-JKGWNFEGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	0.947
PSA	81.66
MR	54.2761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.25466
PM7_Total_Energy_ev	-1967.44613
PM7_Electronic_Energy_ev	-10933.45852
PM7_Dipole_Debye	19.2255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.138
PM7_LUMO_Energy_ev	-4.36
PM7_COSMO_Area_square_ang	219.19
PM7_COSMO_Volue_cubic_ang	227.04
PM7_Electron_Affinity_ev	4.36
PM7_Ionization_Energy_ev	12.138
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-8.249
PM7_Electronigativity_ev	8.249
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	8.748521599382874
OPENEYE_Name	[4-(thiadiazol-4-yl)phenyl]methylammonium
SMILES	c1cc(ccc1c2csnn2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1csnn1
InChI	1/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2/p+1/fC9H10N3S/h10H/q+1
InChI_3D	1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2/p+1
AuxInfo	1/1/N:3,4,1,2,9,5,7,6,8,12,10,11,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCNNN+SHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s7;s8;d10;s9;s5s11;s1;s2;s3;s4;s5;s9;s9;s12;s12;s12;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.3065,.9518,0;-.5888,-.8082,0;-1.7727,-2.4331,0;;-2.3615,-3.2414,0;1.0015,0,0;1.3133,.9518,0;-2.9504,-4.0496,0;.5008,1.5426,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-.7821,1.1061,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.3545,-3.7552,0;-2.5462,-4.3441,0;-3.2448,-4.4538,0;
Duplicates	ChEBI195126_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p7.sdf