CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190608 (104542)

Formula C₁₅H₁₅NO₂S

MW 273.35

InChIKey IXNJYCJHWQGZIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

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 3.9

logP 4.1929

PSA 68.4

MR 76.731

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.1349

PM7_Total_Energy_ev -2997.39376

PM7_Electronic_Energy_ev -20675.00887

PM7_Dipole_Debye 3.98444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 282.77

PM7_COSMO_Volue_cubic_ang 326.06

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.356225734437686

OPENEYE_Name 3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethyl-cyclohex-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)SC3=CC(=O)CC(C3)(C)C

Canonical_SMILES O=C1C=C(Sc2nc3c(o2)cccc3)CC(C1)(C)C

InChI 1/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3

InChI_3D 1S/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,8,12,11,10,9,5,6,7,13,16,17,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s8;s9;s10;s11s12;s13;s13;s5d7;d10;s6s7;s7s9;s1;s2;s3;s4;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,1.3699,0;4.7857,1.3684,0;6.2895,2.2338,0;4.2844,2.2396,0;5.7881,3.105,0;4.783,3.1124,0;3.1382,3.71,0;5.0927,4.8348,0;2.6938,-.3125,0;7.2895,2.231,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0352,.9366,0;3.9015,1.918,0;3.9005,2.5601,0;5.7039,3.5979,0;6.2585,3.2745,0;2.9675,3.24,0;3.3089,4.1799,0;2.6683,3.8807,0;4.6006,4.9232,0;5.5848,4.7463,0;5.1812,5.3269,0;

Duplicates ChEBI190608

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.sdf

Formula	C₁₅H₁₅NO₂S
MW	273.35
InChIKey	IXNJYCJHWQGZIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
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	3.9
logP	4.1929
PSA	68.4
MR	76.731
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.1349
PM7_Total_Energy_ev	-2997.39376
PM7_Electronic_Energy_ev	-20675.00887
PM7_Dipole_Debye	3.98444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	282.77
PM7_COSMO_Volue_cubic_ang	326.06
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.356225734437686
OPENEYE_Name	3-(1,3-benzoxazol-2-ylsulfanyl)-5,5-dimethyl-cyclohex-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)SC3=CC(=O)CC(C3)(C)C
Canonical_SMILES	O=C1C=C(Sc2nc3c(o2)cccc3)CC(C1)(C)C
InChI	1/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3
InChI_3D	1S/C15H15NO2S/c1-15(2)8-10(17)7-11(9-15)19-14-16-12-5-3-4-6-13(12)18-14/h3-7H,8-9H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,8,12,11,10,9,5,6,7,13,16,17,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s8;s9;s10;s11s12;s13;s13;s5d7;d10;s6s7;s7s9;s1;s2;s3;s4;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,1.3699,0;4.7857,1.3684,0;6.2895,2.2338,0;4.2844,2.2396,0;5.7881,3.105,0;4.783,3.1124,0;3.1382,3.71,0;5.0927,4.8348,0;2.6938,-.3125,0;7.2895,2.231,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0352,.9366,0;3.9015,1.918,0;3.9005,2.5601,0;5.7039,3.5979,0;6.2585,3.2745,0;2.9675,3.24,0;3.3089,4.1799,0;2.6683,3.8807,0;4.6006,4.9232,0;5.5848,4.7463,0;5.1812,5.3269,0;
Duplicates	ChEBI190608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190608.sdf