CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189537 (2531626)

Formula C₁₆H₁₅N₃S

MW 281.37

InChIKey OSPPWOHJOOGOJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.9277

PSA 57.26

MR 86.992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.66054

PM7_Total_Energy_ev -2901.21888

PM7_Electronic_Energy_ev -19407.19157

PM7_Dipole_Debye 5.68465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 314.18

PM7_COSMO_Volue_cubic_ang 331.48

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 3.112570713201821

OPENEYE_Name ~{N},~{N}-dimethyl-5-[(~{E})-2-quinoxalin-2-ylvinyl]thiophen-2-amine

SMILES c1ccc2c(c1)ncc(n2)C=Cc3ccc(s3)N(C)C

Canonical_SMILES CN(c1ccc(s1)/C=C/c1cnc2c(n1)cccc2)C

InChI 1/C16H15N3S/c1-19(2)16-10-9-13(20-16)8-7-12-11-17-14-5-3-4-6-15(14)18-12/h3-11H,1-2H3

InChI_3D 1S/C16H15N3S/c1-19(2)16-10-9-13(20-16)8-7-12-11-17-14-5-3-4-6-15(14)18-12/h3-11H,1-2H3/b8-7+

AuxInfo 1/0/N:15,16,1,2,3,4,13,14,5,6,7,10,11,8,9,12,17,18,19,20/E:(1,2)/rA:35nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;s7;d5;d6;s10;s11w13;;;d7s8;s9d10;s12s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;6.9851,-1.0944,0;7.6555,-1.8385,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.0728,-1.5038,0;7.157,-2.7072,0;4.3408,-1.5036,0;5.2069,-1.0037,0;6.9789,-4.4301,0;8.56,-3.7229,0;2.6012,.5067,0;2.6038,-1.5046,0;7.5653,-3.6201,0;6.1742,-2.499,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.0883,-.6052,0;8.1526,-1.7855,0;3.9064,.2523,0;4.3407,-2.0036,0;5.2069,-.5037,0;6.5739,-4.1369,0;7.3839,-4.7233,0;6.6857,-4.8351,0;8.5086,-4.2203,0;8.6114,-3.2256,0;9.0574,-3.7743,0;

Duplicates CHEMBL5189537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.sdf

Formula	C₁₆H₁₅N₃S
MW	281.37
InChIKey	OSPPWOHJOOGOJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.9277
PSA	57.26
MR	86.992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.66054
PM7_Total_Energy_ev	-2901.21888
PM7_Electronic_Energy_ev	-19407.19157
PM7_Dipole_Debye	5.68465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	314.18
PM7_COSMO_Volue_cubic_ang	331.48
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	3.112570713201821
OPENEYE_Name	~{N},~{N}-dimethyl-5-[(~{E})-2-quinoxalin-2-ylvinyl]thiophen-2-amine
SMILES	c1ccc2c(c1)ncc(n2)C=Cc3ccc(s3)N(C)C
Canonical_SMILES	CN(c1ccc(s1)/C=C/c1cnc2c(n1)cccc2)C
InChI	1/C16H15N3S/c1-19(2)16-10-9-13(20-16)8-7-12-11-17-14-5-3-4-6-15(14)18-12/h3-11H,1-2H3
InChI_3D	1S/C16H15N3S/c1-19(2)16-10-9-13(20-16)8-7-12-11-17-14-5-3-4-6-15(14)18-12/h3-11H,1-2H3/b8-7+
AuxInfo	1/0/N:15,16,1,2,3,4,13,14,5,6,7,10,11,8,9,12,17,18,19,20/E:(1,2)/rA:35nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;s7;d5;d6;s10;s11w13;;;d7s8;s9d10;s12s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;6.9851,-1.0944,0;7.6555,-1.8385,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.0728,-1.5038,0;7.157,-2.7072,0;4.3408,-1.5036,0;5.2069,-1.0037,0;6.9789,-4.4301,0;8.56,-3.7229,0;2.6012,.5067,0;2.6038,-1.5046,0;7.5653,-3.6201,0;6.1742,-2.499,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.0883,-.6052,0;8.1526,-1.7855,0;3.9064,.2523,0;4.3407,-2.0036,0;5.2069,-.5037,0;6.5739,-4.1369,0;7.3839,-4.7233,0;6.6857,-4.8351,0;8.5086,-4.2203,0;8.6114,-3.2256,0;9.0574,-3.7743,0;
Duplicates	CHEMBL5189537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189537.sdf