CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14826_t0 (12051)

Formula C₁₆H₁₇N₃O₅S

MW 363.39

InChIKey IYMLUHWAJFXAQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.7094

PSA 119.23

MR 94.0085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.22152

PM7_Total_Energy_ev -4403.43206

PM7_Electronic_Energy_ev -33227.89241

PM7_Dipole_Debye 9.71843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 340.32

PM7_COSMO_Volue_cubic_ang 397.96

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.308148010239702

OPENEYE_Name [3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]-(5-hydroxy-1-methyl-pyrazol-4-yl)methanone

SMILES c1cc(c(c(c1C(=O)c2cnn(c2O)C)C)C3=NOCC3)S(=O)(=O)C

Canonical_SMILES Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C

InChI 1/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

InChI_3D 1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,12,13,3,7,5,6,10,8,4,11,9,17,18,19,20,24,21,22,23,25/E:(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s4d5;s2d4;d6;s4;s5s6;s10;s12;s7;;;d3;d10;s9s15s17;d11;;;s13s18;s9;s8s16d21d22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s24;/rC:.3698,-2.4315,0;.7774,-3.3503,0;-.3065,.9518,0;-.8085,-4.0539,0;-.6249,-2.3285,0;;-1.2162,-3.1351,0;.1903,-4.1662,0;1.0015,0,0;-1.8432,-5.4653,0;-1.0305,-1.4144,0;-2.8446,-5.4598,0;-3.1563,-6.4099,0;-2.2104,-3.0278,0;2.2648,1.2595,0;1.0014,-5.9943,0;.5008,1.5426,0;-1.5366,-6.4188,0;1.3133,.9518,0;-2.0249,-1.3086,0;1.51,-4.6747,0;-.3182,-5.4858,0;-2.3523,-7.0051,0;1.5883,-.8097,0;.5959,-5.0802,0;.6636,-2.0269,0;1.2748,-3.4017,0;-.7821,1.1061,0;-2.7901,-4.9628,0;-3.3333,-5.354,0;-3.6121,-6.2043,0;-3.4093,-6.8412,0;-2.264,-3.5249,0;-2.1567,-2.5307,0;-2.7075,-2.9742,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.4585,-5.7916,0;.5444,-6.1971,0;1.2042,-6.4514,0;2.0856,-.7581,0;

Duplicates DB14826_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.sdf

Formula	C₁₆H₁₇N₃O₅S
MW	363.39
InChIKey	IYMLUHWAJFXAQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.7094
PSA	119.23
MR	94.0085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.22152
PM7_Total_Energy_ev	-4403.43206
PM7_Electronic_Energy_ev	-33227.89241
PM7_Dipole_Debye	9.71843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	340.32
PM7_COSMO_Volue_cubic_ang	397.96
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.308148010239702
OPENEYE_Name	[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]-(5-hydroxy-1-methyl-pyrazol-4-yl)methanone
SMILES	c1cc(c(c(c1C(=O)c2cnn(c2O)C)C)C3=NOCC3)S(=O)(=O)C
Canonical_SMILES	Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C
InChI	1/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
InChI_3D	1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,12,13,3,7,5,6,10,8,4,11,9,17,18,19,20,24,21,22,23,25/E:(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s4d5;s2d4;d6;s4;s5s6;s10;s12;s7;;;d3;d10;s9s15s17;d11;;;s13s18;s9;s8s16d21d22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s24;/rC:.3698,-2.4315,0;.7774,-3.3503,0;-.3065,.9518,0;-.8085,-4.0539,0;-.6249,-2.3285,0;;-1.2162,-3.1351,0;.1903,-4.1662,0;1.0015,0,0;-1.8432,-5.4653,0;-1.0305,-1.4144,0;-2.8446,-5.4598,0;-3.1563,-6.4099,0;-2.2104,-3.0278,0;2.2648,1.2595,0;1.0014,-5.9943,0;.5008,1.5426,0;-1.5366,-6.4188,0;1.3133,.9518,0;-2.0249,-1.3086,0;1.51,-4.6747,0;-.3182,-5.4858,0;-2.3523,-7.0051,0;1.5883,-.8097,0;.5959,-5.0802,0;.6636,-2.0269,0;1.2748,-3.4017,0;-.7821,1.1061,0;-2.7901,-4.9628,0;-3.3333,-5.354,0;-3.6121,-6.2043,0;-3.4093,-6.8412,0;-2.264,-3.5249,0;-2.1567,-2.5307,0;-2.7075,-2.9742,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.4585,-5.7916,0;.5444,-6.1971,0;1.2042,-6.4514,0;2.0856,-.7581,0;
Duplicates	DB14826_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t0.sdf