CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192573 (106129)

Formula C₈H₇NO₂S

MW 181.21

InChIKey HUAGDHXVPCSWLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.8954

PSA 74.5

MR 45.9438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.09621

PM7_Total_Energy_ev -2028.12823

PM7_Electronic_Energy_ev -9950.72797

PM7_Dipole_Debye 1.4133

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 199.81

PM7_COSMO_Volue_cubic_ang 200.11

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 3.3485995133670077

OPENEYE_Name [5-(2-thienyl)isoxazol-3-yl]methanol

SMILES c1cc(sc1)c2cc(no2)CO

Canonical_SMILES OCc1noc(c1)c1cccs1

InChI 1/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2

InChI_3D 1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2

AuxInfo 1/0/N:1,2,4,3,8,7,5,6,9,11,10,12/rA:19nCCCCCCCCNOOSHHHHHHH/rB:s1;;d1;d3;d2s5;s3;s7;d7;s5s9;s8;s4s6;s1;s2;s3;s4;s8;s8;s11;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.1751,-1.6195,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates ChEBI192573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.sdf

Formula	C₈H₇NO₂S
MW	181.21
InChIKey	HUAGDHXVPCSWLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.8954
PSA	74.5
MR	45.9438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.09621
PM7_Total_Energy_ev	-2028.12823
PM7_Electronic_Energy_ev	-9950.72797
PM7_Dipole_Debye	1.4133
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	199.81
PM7_COSMO_Volue_cubic_ang	200.11
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	3.3485995133670077
OPENEYE_Name	[5-(2-thienyl)isoxazol-3-yl]methanol
SMILES	c1cc(sc1)c2cc(no2)CO
Canonical_SMILES	OCc1noc(c1)c1cccs1
InChI	1/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
InChI_3D	1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
AuxInfo	1/0/N:1,2,4,3,8,7,5,6,9,11,10,12/rA:19nCCCCCCCCNOOSHHHHHHH/rB:s1;;d1;d3;d2s5;s3;s7;d7;s5s9;s8;s4s6;s1;s2;s3;s4;s8;s8;s11;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.1751,-1.6195,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	ChEBI192573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192573.sdf