CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100253_p0 (276)

Formula C₁₅H₁₇N₃S₂

MW 303.44

InChIKey QEFZFPUYHHEMQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.4872

PSA 82.56

MR 90.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.23024

PM7_Total_Energy_ev -2982.43614

PM7_Electronic_Energy_ev -22774.03

PM7_Dipole_Debye 1.93841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 292.78

PM7_COSMO_Volue_cubic_ang 371.75

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 2.9933113525293886

OPENEYE_Name 3-benzylsulfanyl-4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1,2,5-thiadiazole

SMILES c1ccc(cc1)CSc2c(nsn2)C3=CCCN(C3)C

Canonical_SMILES CN1CCC=C(C1)c1nsnc1SCc1ccccc1

InChI 1/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3

InChI_3D 1S/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3

AuxInfo 1/0/N:14,1,2,3,11,4,5,9,13,12,15,6,10,7,8,16,17,18,20,19/E:(3,4)(6,7)/rA:37cCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;d7;d8;s12s13s14;s16s17;s8s15;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:-6.6743,2.6122,0;-5.9341,3.2847,0;-6.4677,1.6338,0;-4.9777,2.9756,0;-5.5112,1.3246,0;-4.7613,1.994,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8144,-1.2123,0;-2.8583,1.3789,0;-7.1501,2.766,0;-6.0396,3.7734,0;-6.8392,1.2992,0;-4.6076,3.3118,0;-5.408,.8354,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.656,2.1622,0;-3.9636,1.2107,0;

Duplicates CHEMBL100253_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.sdf

Formula	C₁₅H₁₇N₃S₂
MW	303.44
InChIKey	QEFZFPUYHHEMQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.4872
PSA	82.56
MR	90.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.23024
PM7_Total_Energy_ev	-2982.43614
PM7_Electronic_Energy_ev	-22774.03
PM7_Dipole_Debye	1.93841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	292.78
PM7_COSMO_Volue_cubic_ang	371.75
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	2.9933113525293886
OPENEYE_Name	3-benzylsulfanyl-4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1,2,5-thiadiazole
SMILES	c1ccc(cc1)CSc2c(nsn2)C3=CCCN(C3)C
Canonical_SMILES	CN1CCC=C(C1)c1nsnc1SCc1ccccc1
InChI	1/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3
InChI_3D	1S/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3
AuxInfo	1/0/N:14,1,2,3,11,4,5,9,13,12,15,6,10,7,8,16,17,18,20,19/E:(3,4)(6,7)/rA:37cCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;d7;d8;s12s13s14;s16s17;s8s15;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:-6.6743,2.6122,0;-5.9341,3.2847,0;-6.4677,1.6338,0;-4.9777,2.9756,0;-5.5112,1.3246,0;-4.7613,1.994,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8144,-1.2123,0;-2.8583,1.3789,0;-7.1501,2.766,0;-6.0396,3.7734,0;-6.8392,1.2992,0;-4.6076,3.3118,0;-5.408,.8354,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.656,2.1622,0;-3.9636,1.2107,0;
Duplicates	CHEMBL100253_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.sdf