CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14826_t1 (12052)

Formula C₁₆H₁₇N₃O₅S

MW 363.39

InChIKey BPPVUXSMLBXYGG-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.2971

PSA 118.97

MR 94.8112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.59741

PM7_Total_Energy_ev -4402.80425

PM7_Electronic_Energy_ev -33144.3327

PM7_Dipole_Debye 15.8301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 342.64

PM7_COSMO_Volue_cubic_ang 399.96

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.1601794934841405

OPENEYE_Name 4-[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-benzoyl]-2-methyl-1~{H}-pyrazol-3-one

SMILES c1cc(c(c(c1C(=O)c2c[nH]n(c2=O)C)C)C3=NOCC3)S(=O)(=O)C

Canonical_SMILES Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)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/h4-5,8,17H,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/h4-5,8,17H,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;d3;s4d5;s2d4;s6;s4;s5s6;s10;s12;s7;;;s3;d10;s9s15s17;d11;;;s13s18;d9;s8s16d21d22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:.8114,-1.8253,0;1.2191,-2.7441,0;1.0015,0,0;-.3669,-3.4477,0;-.1833,-1.7223,0;;-.7745,-2.5289,0;.632,-3.56,0;-.3065,.9518,0;-1.4015,-4.8591,0;-.5888,-.8082,0;-2.403,-4.8536,0;-2.7147,-5.8037,0;-1.7687,-2.4216,0;.4993,2.5426,0;1.4431,-5.3881,0;1.3133,.9518,0;-1.0949,-5.8126,0;.5008,1.5426,0;-1.5832,-.7024,0;1.9516,-4.0685,0;.1234,-4.8796,0;-1.9106,-6.3989,0;-1.2577,1.2604,0;1.0375,-4.4741,0;1.1052,-1.4207,0;1.7164,-2.7956,0;1.2949,-.4049,0;-2.3485,-4.3566,0;-2.8917,-4.7478,0;-3.1705,-5.5981,0;-2.9677,-6.235,0;-1.8224,-2.9187,0;-2.2659,-2.368,0;-1.7151,-1.9245,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.9001,-5.1854,0;.986,-5.5909,0;1.6458,-5.8452,0;1.789,1.1056,0;

Duplicates DB14826_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.sdf

Formula	C₁₆H₁₇N₃O₅S
MW	363.39
InChIKey	BPPVUXSMLBXYGG-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.2971
PSA	118.97
MR	94.8112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.59741
PM7_Total_Energy_ev	-4402.80425
PM7_Electronic_Energy_ev	-33144.3327
PM7_Dipole_Debye	15.8301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	342.64
PM7_COSMO_Volue_cubic_ang	399.96
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.1601794934841405
OPENEYE_Name	4-[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-benzoyl]-2-methyl-1~{H}-pyrazol-3-one
SMILES	c1cc(c(c(c1C(=O)c2c[nH]n(c2=O)C)C)C3=NOCC3)S(=O)(=O)C
Canonical_SMILES	Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)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/h4-5,8,17H,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/h4-5,8,17H,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;d3;s4d5;s2d4;s6;s4;s5s6;s10;s12;s7;;;s3;d10;s9s15s17;d11;;;s13s18;d9;s8s16d21d22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:.8114,-1.8253,0;1.2191,-2.7441,0;1.0015,0,0;-.3669,-3.4477,0;-.1833,-1.7223,0;;-.7745,-2.5289,0;.632,-3.56,0;-.3065,.9518,0;-1.4015,-4.8591,0;-.5888,-.8082,0;-2.403,-4.8536,0;-2.7147,-5.8037,0;-1.7687,-2.4216,0;.4993,2.5426,0;1.4431,-5.3881,0;1.3133,.9518,0;-1.0949,-5.8126,0;.5008,1.5426,0;-1.5832,-.7024,0;1.9516,-4.0685,0;.1234,-4.8796,0;-1.9106,-6.3989,0;-1.2577,1.2604,0;1.0375,-4.4741,0;1.1052,-1.4207,0;1.7164,-2.7956,0;1.2949,-.4049,0;-2.3485,-4.3566,0;-2.8917,-4.7478,0;-3.1705,-5.5981,0;-2.9677,-6.235,0;-1.8224,-2.9187,0;-2.2659,-2.368,0;-1.7151,-1.9245,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.9001,-5.1854,0;.986,-5.5909,0;1.6458,-5.8452,0;1.789,1.1056,0;
Duplicates	DB14826_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14826_t1.sdf