CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106614 (6990)

Formula C₁₅H₁₈N₂O₂S

MW 290.38

InChIKey ZHAMQTUXCPUZFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.6817

PSA 69.54

MR 81.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.95377

PM7_Total_Energy_ev -3223.91091

PM7_Electronic_Energy_ev -22739.91405

PM7_Dipole_Debye 2.66363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 307.5

PM7_COSMO_Volue_cubic_ang 342.11

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 3.5048316183676325

OPENEYE_Name 2-cyclopentylsulfanyl-6,7-dimethoxy-quinoxaline

SMILES c1c2c(cc(c1OC)OC)nc(cn2)SC3CCCC3

Canonical_SMILES COc1cc2nc(cnc2cc1OC)SC1CCCC1

InChI 1/C15H18N2O2S/c1-18-13-7-11-12(8-14(13)19-2)17-15(9-16-11)20-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3

InChI_3D 1S/C15H18N2O2S/c1-18-13-7-11-12(8-14(13)19-2)17-15(9-16-11)20-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3

AuxInfo 1/0/N:14,15,9,10,11,12,1,2,3,13,4,5,6,7,8,16,17,18,19,20/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11s12;;;d3s4;s5d8;s6s14;s7s15;s8s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.2571,-1.438,0;7.4671,-.4587,0;6.2612,-1.5432,0;6.5971,.0434,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.7543,-1.4908,0;7.2569,-1.938,0;7.6707,-.002,0;7.9424,-.6137,0;6.365,-2.0323,0;5.7855,-1.6971,0;6.2246,.377,0;6.8904,.4484,0;5.5617,-.2248,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;

Duplicates CHEMBL106614

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.sdf

Formula	C₁₅H₁₈N₂O₂S
MW	290.38
InChIKey	ZHAMQTUXCPUZFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.6817
PSA	69.54
MR	81.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.95377
PM7_Total_Energy_ev	-3223.91091
PM7_Electronic_Energy_ev	-22739.91405
PM7_Dipole_Debye	2.66363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	307.5
PM7_COSMO_Volue_cubic_ang	342.11
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	3.5048316183676325
OPENEYE_Name	2-cyclopentylsulfanyl-6,7-dimethoxy-quinoxaline
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)SC3CCCC3
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)SC1CCCC1
InChI	1/C15H18N2O2S/c1-18-13-7-11-12(8-14(13)19-2)17-15(9-16-11)20-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3
InChI_3D	1S/C15H18N2O2S/c1-18-13-7-11-12(8-14(13)19-2)17-15(9-16-11)20-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3
AuxInfo	1/0/N:14,15,9,10,11,12,1,2,3,13,4,5,6,7,8,16,17,18,19,20/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11s12;;;d3s4;s5d8;s6s14;s7s15;s8s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.2571,-1.438,0;7.4671,-.4587,0;6.2612,-1.5432,0;6.5971,.0434,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.7543,-1.4908,0;7.2569,-1.938,0;7.6707,-.002,0;7.9424,-.6137,0;6.365,-2.0323,0;5.7855,-1.6971,0;6.2246,.377,0;6.8904,.4484,0;5.5617,-.2248,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;
Duplicates	CHEMBL106614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106614.sdf