CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194940 (108128)

Formula C₇H₇N₃S

MW 165.21

InChIKey UWMJHYYYSJLIGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.6372

PSA 58.95

MR 44.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.09657

PM7_Total_Energy_ev -1687.69616

PM7_Electronic_Energy_ev -8474.59252

PM7_Dipole_Debye 4.58564

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.778

PM7_COSMO_Area_square_ang 187.48

PM7_COSMO_Volue_cubic_ang 186.41

PM7_Electron_Affinity_ev 1.778

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 4.0978666666666665

OPENEYE_Name 2-methyl-5-pyrrol-1-yl-1,3,4-thiadiazole

SMILES c1ccn(c1)c2nnc(s2)C

Canonical_SMILES Cc1nnc(s1)n1cccc1

InChI 1/C7H7N3S/c1-6-8-9-7(11-6)10-4-2-3-5-10/h2-5H,1H3

InChI_3D 1S/C7H7N3S/c1-6-8-9-7(11-6)10-4-2-3-5-10/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCNNNSHHHHHHH/rB:s1;d1;d2;;;s5;d5;d6s8;s3s4s6;s5s6;s1;s2;s3;s4;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9968,4.0841,0;.4993,2.5426,0;1.5819,4.8951,0;-.0047,4.0797,0;-.3124,3.1266,0;.5008,1.5426,0;1.3095,3.1294,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;1.9874,4.6025,0;1.1764,5.1876,0;1.8744,5.3006,0;

Duplicates ChEBI194940

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.sdf

Formula	C₇H₇N₃S
MW	165.21
InChIKey	UWMJHYYYSJLIGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.6372
PSA	58.95
MR	44.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.09657
PM7_Total_Energy_ev	-1687.69616
PM7_Electronic_Energy_ev	-8474.59252
PM7_Dipole_Debye	4.58564
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.778
PM7_COSMO_Area_square_ang	187.48
PM7_COSMO_Volue_cubic_ang	186.41
PM7_Electron_Affinity_ev	1.778
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	4.0978666666666665
OPENEYE_Name	2-methyl-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILES	c1ccn(c1)c2nnc(s2)C
Canonical_SMILES	Cc1nnc(s1)n1cccc1
InChI	1/C7H7N3S/c1-6-8-9-7(11-6)10-4-2-3-5-10/h2-5H,1H3
InChI_3D	1S/C7H7N3S/c1-6-8-9-7(11-6)10-4-2-3-5-10/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCNNNSHHHHHHH/rB:s1;d1;d2;;;s5;d5;d6s8;s3s4s6;s5s6;s1;s2;s3;s4;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9968,4.0841,0;.4993,2.5426,0;1.5819,4.8951,0;-.0047,4.0797,0;-.3124,3.1266,0;.5008,1.5426,0;1.3095,3.1294,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;1.9874,4.6025,0;1.1764,5.1876,0;1.8744,5.3006,0;
Duplicates	ChEBI194940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194940.sdf