CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194873 (108061)

Formula C₃H₅N₃S

MW 115.15

InChIKey HMPUHXCGUHDVBI-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.0099

PSA 80.04

MR 29.2794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.84378

PM7_Total_Energy_ev -1170.40185

PM7_Electronic_Energy_ev -4650.00455

PM7_Dipole_Debye 4.89852

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 137.82

PM7_COSMO_Volue_cubic_ang 127.26

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.5842369973360397

OPENEYE_Name 5-methyl-1,3,4-thiadiazol-2-amine

SMILES c1(nnc(s1)N)C

Canonical_SMILES Cc1nnc(s1)N

InChI 1/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)/f/h4H2

InChI_3D 1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)

AuxInfo 1/1/N:3,1,2,6,4,5,7/F:m/rA:12nCCCNNNSHHHHH/rB:;s1;d1;d2s4;s2;s1s2;s3;s3;s3;s6;s6;/rC:;-1.6198,0,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.9424,-.0261,0;-2.6751,.7977,0;

Duplicates ChEBI194873

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.sdf

Formula	C₃H₅N₃S
MW	115.15
InChIKey	HMPUHXCGUHDVBI-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.0099
PSA	80.04
MR	29.2794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.84378
PM7_Total_Energy_ev	-1170.40185
PM7_Electronic_Energy_ev	-4650.00455
PM7_Dipole_Debye	4.89852
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	137.82
PM7_COSMO_Volue_cubic_ang	127.26
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.5842369973360397
OPENEYE_Name	5-methyl-1,3,4-thiadiazol-2-amine
SMILES	c1(nnc(s1)N)C
Canonical_SMILES	Cc1nnc(s1)N
InChI	1/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)/f/h4H2
InChI_3D	1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
AuxInfo	1/1/N:3,1,2,6,4,5,7/F:m/rA:12nCCCNNNSHHHHH/rB:;s1;d1;d2s4;s2;s1s2;s3;s3;s3;s6;s6;/rC:;-1.6198,0,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.9424,-.0261,0;-2.6751,.7977,0;
Duplicates	ChEBI194873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194873.sdf