CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195126_m2_p0 (108321)

Formula C₉H₉N₃S

MW 191.25

InChIKey FWSCINFUBQNPJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.3641

PSA 80.04

MR 53.0184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.7113

PM7_Total_Energy_ev -1960.60864

PM7_Electronic_Energy_ev -10696.44301

PM7_Dipole_Debye 4.15581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 216.63

PM7_COSMO_Volue_cubic_ang 224.42

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.623581686930091

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

SMILES c1cc(ccc1c2csnn2)CN

Canonical_SMILES NCc1ccc(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

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

AuxInfo 1/0/N:3,4,1,2,9,5,7,6,8,12,10,11,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCNNNSHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s7;s8;d10;s9;s5s11;s1;s2;s3;s4;s5;s9;s9;s12;s12;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.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;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7821,1.1061,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.7476,-4.5067,0;-3.4475,-3.9967,0;

Duplicates ChEBI195126_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.sdf

Formula	C₉H₉N₃S
MW	191.25
InChIKey	FWSCINFUBQNPJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.3641
PSA	80.04
MR	53.0184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.7113
PM7_Total_Energy_ev	-1960.60864
PM7_Electronic_Energy_ev	-10696.44301
PM7_Dipole_Debye	4.15581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	216.63
PM7_COSMO_Volue_cubic_ang	224.42
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.623581686930091
OPENEYE_Name	[4-(thiadiazol-4-yl)phenyl]methanamine
SMILES	c1cc(ccc1c2csnn2)CN
Canonical_SMILES	NCc1ccc(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
InChI_3D	1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
AuxInfo	1/0/N:3,4,1,2,9,5,7,6,8,12,10,11,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCNNNSHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s7;s8;d10;s9;s5s11;s1;s2;s3;s4;s5;s9;s9;s12;s12;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.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;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7821,1.1061,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.7476,-4.5067,0;-3.4475,-3.9967,0;
Duplicates	ChEBI195126_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195126_m2_p0.sdf