CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177702 (93962)

Formula C₃H₂N₄S

MW 126.14

InChIKey YUCHAYRHHXJNQK-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.50408

PSA 89.84

MR 28.9637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.83469

PM7_Total_Energy_ev -1314.38876

PM7_Electronic_Energy_ev -5020.7042

PM7_Dipole_Debye 6.9868

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 145.28

PM7_COSMO_Volue_cubic_ang 135

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.981

PM7_Electronigativity_ev 5.981

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 4.447086151168572

OPENEYE_Name 1,3,4-thiadiazol-2-ylcyanamide

SMILES C(#N)Nc1nncs1

Canonical_SMILES N(c1nncs1)C#N

InChI 1/C3H2N4S/c4-1-5-3-7-6-2-8-3/h2H,(H,5,7)/f/h5H

InChI_3D 1S/C3H2N4S/c4-1-5-3-7-6-2-8-3/h2H,(H,5,7)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8/F:m/rA:10nCCCNNNNSHH/rB:;;t1;d2;d3s5;s1s3;s2s3;s2;s7;/rC:-2.7793,1.2867,0;;-1.6198,0,0;-2.9876,2.2647,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;.4757,.1538,0;-2.9424,-.0261,0;

Duplicates ChEBI177702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.sdf

Formula	C₃H₂N₄S
MW	126.14
InChIKey	YUCHAYRHHXJNQK-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.50408
PSA	89.84
MR	28.9637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.83469
PM7_Total_Energy_ev	-1314.38876
PM7_Electronic_Energy_ev	-5020.7042
PM7_Dipole_Debye	6.9868
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	145.28
PM7_COSMO_Volue_cubic_ang	135
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.981
PM7_Electronigativity_ev	5.981
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	4.447086151168572
OPENEYE_Name	1,3,4-thiadiazol-2-ylcyanamide
SMILES	C(#N)Nc1nncs1
Canonical_SMILES	N(c1nncs1)C#N
InChI	1/C3H2N4S/c4-1-5-3-7-6-2-8-3/h2H,(H,5,7)/f/h5H
InChI_3D	1S/C3H2N4S/c4-1-5-3-7-6-2-8-3/h2H,(H,5,7)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8/F:m/rA:10nCCCNNNNSHH/rB:;;t1;d2;d3s5;s1s3;s2s3;s2;s7;/rC:-2.7793,1.2867,0;;-1.6198,0,0;-2.9876,2.2647,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;.4757,.1538,0;-2.9424,-.0261,0;
Duplicates	ChEBI177702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177702.sdf