CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109987 (10773)

Formula C₉H₈N₂OS

MW 192.24

InChIKey OCYOPSUGAQQYBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

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 2.58

logP 2.5292

PSA 64.22

MR 49.829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.51226

PM7_Total_Energy_ev -2055.01358

PM7_Electronic_Energy_ev -10870.03307

PM7_Dipole_Debye 2.82575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 213.22

PM7_COSMO_Volue_cubic_ang 221.11

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 3.001763531716875

OPENEYE_Name 3-methyl-4-phenylsulfanyl-1,2,5-oxadiazole

SMILES c1ccc(cc1)Sc2c(non2)C

Canonical_SMILES Cc1nonc1Sc1ccccc1

InChI 1/C9H8N2OS/c1-7-9(11-12-10-7)13-8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C9H8N2OS/c1-7-9(11-12-10-7)13-8-5-3-2-4-6-8/h2-6H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13/E:(3,4)(5,6)/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;d8;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:4.5826,-.4987,0;3.9981,.3128,0;4.1774,-1.4129,0;2.9983,.2089,0;3.1776,-1.5168,0;2.583,-.7064,0;;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;5.0799,-.447,0;4.2027,.769,0;4.4714,-1.8174,0;2.7061,.6146,0;2.975,-1.9739,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;

Duplicates CHEMBL109987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.sdf

Formula	C₉H₈N₂OS
MW	192.24
InChIKey	OCYOPSUGAQQYBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
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	2.58
logP	2.5292
PSA	64.22
MR	49.829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.51226
PM7_Total_Energy_ev	-2055.01358
PM7_Electronic_Energy_ev	-10870.03307
PM7_Dipole_Debye	2.82575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	213.22
PM7_COSMO_Volue_cubic_ang	221.11
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	3.001763531716875
OPENEYE_Name	3-methyl-4-phenylsulfanyl-1,2,5-oxadiazole
SMILES	c1ccc(cc1)Sc2c(non2)C
Canonical_SMILES	Cc1nonc1Sc1ccccc1
InChI	1/C9H8N2OS/c1-7-9(11-12-10-7)13-8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C9H8N2OS/c1-7-9(11-12-10-7)13-8-5-3-2-4-6-8/h2-6H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13/E:(3,4)(5,6)/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;d7;d8;s10s11;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:4.5826,-.4987,0;3.9981,.3128,0;4.1774,-1.4129,0;2.9983,.2089,0;3.1776,-1.5168,0;2.583,-.7064,0;;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;5.0799,-.447,0;4.2027,.769,0;4.4714,-1.8174,0;2.7061,.6146,0;2.975,-1.9739,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;
Duplicates	CHEMBL109987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109987.sdf