CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194037_t0 (2536602)

Formula C₁₅H₁₃N₃OS

MW 283.35

InChIKey GPLMKDJRLCKSJB-YDDJAZEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.7437

PSA 85.84

MR 82.8257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.61259

PM7_Total_Energy_ev -3047.3249

PM7_Electronic_Energy_ev -21018.17142

PM7_Dipole_Debye 5.88935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 301.03

PM7_COSMO_Volue_cubic_ang 326.67

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 3.1028549144119273

OPENEYE_Name 4-(2-methoxyanilino)quinazoline-2-thiol

SMILES c1ccc2c(c1)c(nc(n2)S)Nc3ccccc3OC

Canonical_SMILES COc1ccccc1Nc1nc(S)nc2c1cccc2

InChI 1/C15H13N3OS/c1-19-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)17-15(20)18-14/h2-9H,1H3,(H2,16,17,18,20)/f/h16,20H

InChI_3D 1S/C15H13N3OS/c1-19-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)17-15(20)18-14/h2-9H,1H3,(H2,16,17,18,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,16,17,19,20/F:m/rA:33nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;;s10d14;d13s14;s11s13;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s20;/rC:;0,1.0056,0;5.2048,-1.9939,0;5.2106,-2.9939,0;.8679,-.4977,0;.8679,1.5135,0;4.3388,-1.4939,0;4.3415,-3.499,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;3.4735,1.0079,0;2.605,-4.5066,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;2.6021,-3.5066,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6371,-1.7427,0;5.6447,-3.242,0;.8677,-.9977,0;.8679,2.0135,0;4.3381,-.9939,0;4.3444,-3.999,0;3.105,-4.5052,0;2.105,-4.508,0;2.6064,-5.0066,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5194037_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.sdf

Formula	C₁₅H₁₃N₃OS
MW	283.35
InChIKey	GPLMKDJRLCKSJB-YDDJAZEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.7437
PSA	85.84
MR	82.8257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.61259
PM7_Total_Energy_ev	-3047.3249
PM7_Electronic_Energy_ev	-21018.17142
PM7_Dipole_Debye	5.88935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	301.03
PM7_COSMO_Volue_cubic_ang	326.67
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	3.1028549144119273
OPENEYE_Name	4-(2-methoxyanilino)quinazoline-2-thiol
SMILES	c1ccc2c(c1)c(nc(n2)S)Nc3ccccc3OC
Canonical_SMILES	COc1ccccc1Nc1nc(S)nc2c1cccc2
InChI	1/C15H13N3OS/c1-19-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)17-15(20)18-14/h2-9H,1H3,(H2,16,17,18,20)/f/h16,20H
InChI_3D	1S/C15H13N3OS/c1-19-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)17-15(20)18-14/h2-9H,1H3,(H2,16,17,18,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,16,17,19,20/F:m/rA:33nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;;s10d14;d13s14;s11s13;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s20;/rC:;0,1.0056,0;5.2048,-1.9939,0;5.2106,-2.9939,0;.8679,-.4977,0;.8679,1.5135,0;4.3388,-1.4939,0;4.3415,-3.499,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;3.4735,1.0079,0;2.605,-4.5066,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;2.6021,-3.5066,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6371,-1.7427,0;5.6447,-3.242,0;.8677,-.9977,0;.8679,2.0135,0;4.3381,-.9939,0;4.3444,-3.999,0;3.105,-4.5052,0;2.105,-4.508,0;2.6064,-5.0066,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5194037_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194037_t0.sdf