CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105200 (5393)

Formula C₁₆H₁₀N₂OS

MW 278.33

InChIKey QJUOFGYANHUZJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

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 3.95

logP 3.6004

PSA 63.13

MR 82.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.24466

PM7_Total_Energy_ev -2943.51574

PM7_Electronic_Energy_ev -19934.72887

PM7_Dipole_Debye 1.32491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 278.81

PM7_COSMO_Volue_cubic_ang 309.8

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 3.180451936472555

OPENEYE_Name 2-(1-naphthyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1ccc2c(c1)cccc2n3c(=O)c4cccnc4s3

Canonical_SMILES O=c1n(sc2c1cccn2)c1cccc2c1cccc2

InChI 1/C16H10N2OS/c19-16-13-8-4-10-17-15(13)20-18(16)14-9-3-6-11-5-1-2-7-12(11)14/h1-10H

InChI_3D 1S/C16H10N2OS/c19-16-13-8-4-10-17-15(13)20-18(16)14-9-3-6-11-5-1-2-7-12(11)14/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,15,16,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;d13;s13;d10s15;s14s16;d16;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:5.7911,3.1077,0;4.7854,3.1049,0;5.7984,-.3671,0;;6.2913,2.2411,0;4.28,2.2356,0;6.2971,.5052,0;.868,-.4978,0;4.7927,-.3686,0;0,1.0058,0;5.7958,1.3706,0;4.7901,1.3691,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0405,3.541,0;4.5355,3.538,0;6.0496,-.7994,0;-.4327,-.2506,0;6.7913,2.2427,0;3.78,2.2343,0;6.7971,.5067,0;.8677,-.9978,0;4.5437,-.8022,0;-.4337,1.2545,0;

Duplicates CHEMBL105200

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.sdf

Formula	C₁₆H₁₀N₂OS
MW	278.33
InChIKey	QJUOFGYANHUZJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
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	3.95
logP	3.6004
PSA	63.13
MR	82.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.24466
PM7_Total_Energy_ev	-2943.51574
PM7_Electronic_Energy_ev	-19934.72887
PM7_Dipole_Debye	1.32491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	278.81
PM7_COSMO_Volue_cubic_ang	309.8
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	3.180451936472555
OPENEYE_Name	2-(1-naphthyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1ccc2c(c1)cccc2n3c(=O)c4cccnc4s3
Canonical_SMILES	O=c1n(sc2c1cccn2)c1cccc2c1cccc2
InChI	1/C16H10N2OS/c19-16-13-8-4-10-17-15(13)20-18(16)14-9-3-6-11-5-1-2-7-12(11)14/h1-10H
InChI_3D	1S/C16H10N2OS/c19-16-13-8-4-10-17-15(13)20-18(16)14-9-3-6-11-5-1-2-7-12(11)14/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,15,16,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;d13;s13;d10s15;s14s16;d16;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:5.7911,3.1077,0;4.7854,3.1049,0;5.7984,-.3671,0;;6.2913,2.2411,0;4.28,2.2356,0;6.2971,.5052,0;.868,-.4978,0;4.7927,-.3686,0;0,1.0058,0;5.7958,1.3706,0;4.7901,1.3691,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0405,3.541,0;4.5355,3.538,0;6.0496,-.7994,0;-.4327,-.2506,0;6.7913,2.2427,0;3.78,2.2343,0;6.7971,.5067,0;.8677,-.9978,0;4.5437,-.8022,0;-.4337,1.2545,0;
Duplicates	CHEMBL105200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105200.sdf