CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105000 (5203)

Formula C₁₆H₁₄N₂S

MW 266.36

InChIKey LCHWKAQCEAVIRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.3271

PSA 51.08

MR 81.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.91658

PM7_Total_Energy_ev -2702.30216

PM7_Electronic_Energy_ev -18600.26123

PM7_Dipole_Debye 3.35405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 319.2

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.621920538471868

OPENEYE_Name 7-methyl-4-methylsulfanyl-2-phenyl-1,8-naphthyridine

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)C)SC

Canonical_SMILES CSc1cc(nc2c1ccc(n2)C)c1ccccc1

InChI 1/C16H14N2S/c1-11-8-9-13-15(19-2)10-14(18-16(13)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3

InChI_3D 1S/C16H14N2S/c1-11-8-9-13-15(19-2)10-14(18-16(13)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,5,6,7,4,8,13,10,9,12,11,14,18,17,19/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;s7;d9;s13;;d12s14;d13s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;1.7253,-2.7504,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;

Duplicates CHEMBL105000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.sdf

Formula	C₁₆H₁₄N₂S
MW	266.36
InChIKey	LCHWKAQCEAVIRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.3271
PSA	51.08
MR	81.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.91658
PM7_Total_Energy_ev	-2702.30216
PM7_Electronic_Energy_ev	-18600.26123
PM7_Dipole_Debye	3.35405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	319.2
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.621920538471868
OPENEYE_Name	7-methyl-4-methylsulfanyl-2-phenyl-1,8-naphthyridine
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)C)SC
Canonical_SMILES	CSc1cc(nc2c1ccc(n2)C)c1ccccc1
InChI	1/C16H14N2S/c1-11-8-9-13-15(19-2)10-14(18-16(13)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3
InChI_3D	1S/C16H14N2S/c1-11-8-9-13-15(19-2)10-14(18-16(13)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,5,6,7,4,8,13,10,9,12,11,14,18,17,19/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;s7;d9;s13;;d12s14;d13s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;1.7253,-2.7504,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;
Duplicates	CHEMBL105000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105000.sdf