CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183396 (98210)

Formula C₁₀H₁₆N₂O₃S

MW 244.31

InChIKey NJOBYSGFFTWWDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.4847

PSA 71.79

MR 63.454

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.75437

PM7_Total_Energy_ev -2878.19798

PM7_Electronic_Energy_ev -18942.25583

PM7_Dipole_Debye 3.8917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 244.87

PM7_COSMO_Volue_cubic_ang 282.09

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 2.612473398595446

OPENEYE_Name 3,5-dimethyl-4-(1-piperidylsulfonyl)isoxazole

SMILES c1(c(noc1C)C)S(=O)(=O)N2CCCCC2

Canonical_SMILES Cc1onc(c1S(=O)(=O)N1CCCCC1)C

InChI 1/C10H16N2O3S/c1-8-10(9(2)15-11-8)16(13,14)12-6-4-3-5-7-12/h3-7H2,1-2H3

InChI_3D 1S/C10H16N2O3S/c1-8-10(9(2)15-11-8)16(13,14)12-6-4-3-5-7-12/h3-7H2,1-2H3

AuxInfo 1/0/N:9,10,4,5,6,7,8,2,3,1,11,12,13,14,15,16/E:(4,5)(6,7)(13,14)/CRV:16.6/rA:32nCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;s4;s5;s6;s2;s3;d2;s7s8;;;s3s11;s1s12d13d14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,4.0104,0;.8095,4.6001,0;-.8082,4.5992,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7605,4.2912,0;-2.4716,4.0556,0;.501,5.553,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-.5036,5.5521,0;0,3.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.915,4.7668,0;1.6061,3.8157,0;2.2361,4.1368,0;-2.3163,3.5803,0;-2.6269,4.5308,0;-2.9469,3.9002,0;

Duplicates ChEBI183396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.sdf

Formula	C₁₀H₁₆N₂O₃S
MW	244.31
InChIKey	NJOBYSGFFTWWDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.4847
PSA	71.79
MR	63.454
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.75437
PM7_Total_Energy_ev	-2878.19798
PM7_Electronic_Energy_ev	-18942.25583
PM7_Dipole_Debye	3.8917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	244.87
PM7_COSMO_Volue_cubic_ang	282.09
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	2.612473398595446
OPENEYE_Name	3,5-dimethyl-4-(1-piperidylsulfonyl)isoxazole
SMILES	c1(c(noc1C)C)S(=O)(=O)N2CCCCC2
Canonical_SMILES	Cc1onc(c1S(=O)(=O)N1CCCCC1)C
InChI	1/C10H16N2O3S/c1-8-10(9(2)15-11-8)16(13,14)12-6-4-3-5-7-12/h3-7H2,1-2H3
InChI_3D	1S/C10H16N2O3S/c1-8-10(9(2)15-11-8)16(13,14)12-6-4-3-5-7-12/h3-7H2,1-2H3
AuxInfo	1/0/N:9,10,4,5,6,7,8,2,3,1,11,12,13,14,15,16/E:(4,5)(6,7)(13,14)/CRV:16.6/rA:32nCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;s4;s5;s6;s2;s3;d2;s7s8;;;s3s11;s1s12d13d14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,4.0104,0;.8095,4.6001,0;-.8082,4.5992,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7605,4.2912,0;-2.4716,4.0556,0;.501,5.553,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-.5036,5.5521,0;0,3.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.915,4.7668,0;1.6061,3.8157,0;2.2361,4.1368,0;-2.3163,3.5803,0;-2.6269,4.5308,0;-2.9469,3.9002,0;
Duplicates	ChEBI183396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183396.sdf