CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197855 (2540760)

Formula C₁₀H₁₀N₆S

MW 246.29

InChIKey MEJOOEHYVXFNRE-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.0583

PSA 106.43

MR 67.2151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.67533

PM7_Total_Energy_ev -2654.58961

PM7_Electronic_Energy_ev -16917.22717

PM7_Dipole_Debye 4.7605

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 254.84

PM7_COSMO_Volue_cubic_ang 267.29

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 3.1188018284106893

OPENEYE_Name (2-methylsulfanyl-[1,2,4]triazolo[1,5-a]quinazolin-5-yl)hydrazine

SMILES c1ccc2c(c1)c(nc3n2nc(n3)SC)NN

Canonical_SMILES CSc1nn2c(n1)nc(c1c2cccc1)NN

InChI 1/C10H10N6S/c1-17-10-13-9-12-8(14-11)6-4-2-3-5-7(6)16(9)15-10/h2-5H,11H2,1H3,(H,12,13,14,15)/f/h14H

InChI_3D 1S/C10H10N6S/c1-17-10-13-9-12-8(14-11)6-4-2-3-5-7(6)16(9)15-10/h2-5H,11H2,1H3,(H,12,13,14,15)

AuxInfo 1/1/N:10,1,2,3,4,5,6,9,8,7,15,13,11,16,12,14,17/F:m/rA:27nCCCCCCCCCCNNNNNNSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;s7d8;d7;s8d9;s6s8s12;;s9s15;s7s10;s1;s2;s3;s4;s10;s10;s10;s15;s15;s16;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;3.8225,4.3319,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;2.6012,1.5124,0;1.7375,-2.7488,0;2.6036,-2.2489,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;1.3045,-2.4987,0;1.7374,-3.2488,0;3.0366,-2.499,0;

Duplicates CHEMBL5197855

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.sdf

Formula	C₁₀H₁₀N₆S
MW	246.29
InChIKey	MEJOOEHYVXFNRE-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.0583
PSA	106.43
MR	67.2151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.67533
PM7_Total_Energy_ev	-2654.58961
PM7_Electronic_Energy_ev	-16917.22717
PM7_Dipole_Debye	4.7605
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	254.84
PM7_COSMO_Volue_cubic_ang	267.29
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	3.1188018284106893
OPENEYE_Name	(2-methylsulfanyl-[1,2,4]triazolo[1,5-a]quinazolin-5-yl)hydrazine
SMILES	c1ccc2c(c1)c(nc3n2nc(n3)SC)NN
Canonical_SMILES	CSc1nn2c(n1)nc(c1c2cccc1)NN
InChI	1/C10H10N6S/c1-17-10-13-9-12-8(14-11)6-4-2-3-5-7(6)16(9)15-10/h2-5H,11H2,1H3,(H,12,13,14,15)/f/h14H
InChI_3D	1S/C10H10N6S/c1-17-10-13-9-12-8(14-11)6-4-2-3-5-7(6)16(9)15-10/h2-5H,11H2,1H3,(H,12,13,14,15)
AuxInfo	1/1/N:10,1,2,3,4,5,6,9,8,7,15,13,11,16,12,14,17/F:m/rA:27nCCCCCCCCCCNNNNNNSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;s7d8;d7;s8d9;s6s8s12;;s9s15;s7s10;s1;s2;s3;s4;s10;s10;s10;s15;s15;s16;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;3.8225,4.3319,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;2.6012,1.5124,0;1.7375,-2.7488,0;2.6036,-2.2489,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;1.3045,-2.4987,0;1.7374,-3.2488,0;3.0366,-2.499,0;
Duplicates	CHEMBL5197855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197855.sdf