CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188586 (2530570)

Formula C₂₀H₁₄N₄S₂

MW 374.48

InChIKey AYZMVWLTKUASBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

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 4.82

logP 5.4007

PSA 110.94

MR 107.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.88233

PM7_Total_Energy_ev -3741.08682

PM7_Electronic_Energy_ev -29793.54767

PM7_Dipole_Debye 1.90995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 359.41

PM7_COSMO_Volue_cubic_ang 427.39

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.1977873961218837

OPENEYE_Name 3-[[5,6-bis(2-thienyl)-1,2,4-triazin-3-yl]methyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(c(nn3)c4cccs4)c5cccs5

Canonical_SMILES c1csc(c1)c1nc(nnc1c1cccs1)Cc1c[nH]c2c1cccc2

InChI 1/C20H14N4S2/c1-2-6-15-14(5-1)13(12-21-15)11-18-22-19(16-7-3-9-25-16)20(24-23-18)17-8-4-10-26-17/h1-10,12,21H,11H2

InChI_3D 1S/C20H14N4S2/c1-2-6-15-14(5-1)13(12-21-15)11-18-22-19(16-7-3-9-25-16)20(24-23-18)17-8-4-10-26-17/h1-10,12,21H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,20,9,13,12,14,17,18,19,15,16,24,21,23,22,25,26/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s4;;d3;d4;d5;d9s12;d6s12;;d15;d7s15;d8s16;;s13s19;s15d19;s16;s19d22;s9s14;s10s17;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s24;/rC:;0,1.0058,0;7.194,-3.4044,0;4.251,-6.6934,0;.868,-.4978,0;.868,1.5138,0;6.3245,-2.9073,0;3.66,-5.8849,0;3.2858,.5023,0;6.9877,-4.3828,0;5.2003,-6.3791,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;5.5815,-3.5789,0;4.2443,-5.0714,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.9936,-4.495,0;5.2008,-5.3787,0;-.4327,-.2506,0;-.4337,1.2545,0;7.6502,-3.1997,0;4.0985,-7.1695,0;.8677,-.9978,0;.868,2.0138,0;6.2708,-2.4102,0;3.16,-5.8869,0;3.7858,.5023,0;7.324,-4.7528,0;5.6055,-6.6719,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5188586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.sdf

Formula	C₂₀H₁₄N₄S₂
MW	374.48
InChIKey	AYZMVWLTKUASBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
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	4.82
logP	5.4007
PSA	110.94
MR	107.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.88233
PM7_Total_Energy_ev	-3741.08682
PM7_Electronic_Energy_ev	-29793.54767
PM7_Dipole_Debye	1.90995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	359.41
PM7_COSMO_Volue_cubic_ang	427.39
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.1977873961218837
OPENEYE_Name	3-[[5,6-bis(2-thienyl)-1,2,4-triazin-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(c(nn3)c4cccs4)c5cccs5
Canonical_SMILES	c1csc(c1)c1nc(nnc1c1cccs1)Cc1c[nH]c2c1cccc2
InChI	1/C20H14N4S2/c1-2-6-15-14(5-1)13(12-21-15)11-18-22-19(16-7-3-9-25-16)20(24-23-18)17-8-4-10-26-17/h1-10,12,21H,11H2
InChI_3D	1S/C20H14N4S2/c1-2-6-15-14(5-1)13(12-21-15)11-18-22-19(16-7-3-9-25-16)20(24-23-18)17-8-4-10-26-17/h1-10,12,21H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,20,9,13,12,14,17,18,19,15,16,24,21,23,22,25,26/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s4;;d3;d4;d5;d9s12;d6s12;;d15;d7s15;d8s16;;s13s19;s15d19;s16;s19d22;s9s14;s10s17;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s24;/rC:;0,1.0058,0;7.194,-3.4044,0;4.251,-6.6934,0;.868,-.4978,0;.868,1.5138,0;6.3245,-2.9073,0;3.66,-5.8849,0;3.2858,.5023,0;6.9877,-4.3828,0;5.2003,-6.3791,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;5.5815,-3.5789,0;4.2443,-5.0714,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;5.9936,-4.495,0;5.2008,-5.3787,0;-.4327,-.2506,0;-.4337,1.2545,0;7.6502,-3.1997,0;4.0985,-7.1695,0;.8677,-.9978,0;.868,2.0138,0;6.2708,-2.4102,0;3.16,-5.8869,0;3.7858,.5023,0;7.324,-4.7528,0;5.6055,-6.6719,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188586.sdf