CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189862 (2532003)

Formula C₁₃H₁₂N₄S

MW 256.32

InChIKey LPCWHNSRTRBKBO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

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 3.5

logP 3.1743

PSA 79.76

MR 74.8577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.52534

PM7_Total_Energy_ev -2678.29124

PM7_Electronic_Energy_ev -17204.8466

PM7_Dipole_Debye 5.77012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 280.79

PM7_COSMO_Volue_cubic_ang 296.09

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 3.483393692224035

OPENEYE_Name 3-(2-methylallylsulfanyl)-5~{H}-[1,2,4]triazino[5,6-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=C)C

Canonical_SMILES CC(=C)CSc1nnc2c(n1)[nH]c1c2cccc1

InChI 1/C13H12N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)/f/h14H

InChI_3D 1S/C13H12N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)

AuxInfo 1/1/N:10,12,1,2,3,4,13,11,5,7,6,8,9,17,15,14,16,18/F:m/rA:30nCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;s11;s11;s6;s8d9;s9d14;s7s8;s9s13;s1;s2;s3;s4;s10;s10;s12;s12;s12;s13;s13;s17;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9434,.0258,0;-8.2859,-.1288,0;-7.333,.1744,0;-7.119,1.1512,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-8.3928,-.6172,0;-8.6554,.208,0;-7.6075,1.2582,0;-6.6306,1.0443,0;-7.0121,1.6397,0;-6.2244,-.8361,0;-6.9308,-.8688,0;-2.4775,1.6478,0;

Duplicates CHEMBL5189862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.sdf

Formula	C₁₃H₁₂N₄S
MW	256.32
InChIKey	LPCWHNSRTRBKBO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
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	3.5
logP	3.1743
PSA	79.76
MR	74.8577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.52534
PM7_Total_Energy_ev	-2678.29124
PM7_Electronic_Energy_ev	-17204.8466
PM7_Dipole_Debye	5.77012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	280.79
PM7_COSMO_Volue_cubic_ang	296.09
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	3.483393692224035
OPENEYE_Name	3-(2-methylallylsulfanyl)-5~{H}-[1,2,4]triazino[5,6-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=C)C
Canonical_SMILES	CC(=C)CSc1nnc2c(n1)[nH]c1c2cccc1
InChI	1/C13H12N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)/f/h14H
InChI_3D	1S/C13H12N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)
AuxInfo	1/1/N:10,12,1,2,3,4,13,11,5,7,6,8,9,17,15,14,16,18/F:m/rA:30nCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;s11;s11;s6;s8d9;s9d14;s7s8;s9s13;s1;s2;s3;s4;s10;s10;s12;s12;s12;s13;s13;s17;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9434,.0258,0;-8.2859,-.1288,0;-7.333,.1744,0;-7.119,1.1512,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-8.3928,-.6172,0;-8.6554,.208,0;-7.6075,1.2582,0;-6.6306,1.0443,0;-7.0121,1.6397,0;-6.2244,-.8361,0;-6.9308,-.8688,0;-2.4775,1.6478,0;
Duplicates	CHEMBL5189862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189862.sdf