CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31169 (9166)

Formula C₁₂H₁₃N₃O₄S

MW 295.31

InChIKey GXPIUNZCALHVBA-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.969

PSA 109.68

MR 72.8954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.13616

PM7_Total_Energy_ev -3564.4029

PM7_Electronic_Energy_ev -22473.8624

PM7_Dipole_Debye 8.78506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 304.2

PM7_COSMO_Volue_cubic_ang 319.72

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.987456851789141

OPENEYE_Name ~{N}-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]acetamide

SMILES c1cc(ccc1NC(=O)C)S(=O)(=O)Nc2cc(on2)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C

InChI 1/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)/f/h13,15H

InChI_3D 1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)

AuxInfo 1/1/N:11,12,1,2,3,4,5,8,10,6,7,9,14,13,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s10;d9;s6s10;s9;d10;;;s8s13;s7s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s14;s15;/rC:5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;;5.5772,-.3953,0;3.5776,-.6031,0;-.3065,.9518,0;1.0015,0,0;6.9797,.621,0;-1.2577,1.2604,0;7.9744,.7244,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;6.3929,1.4308,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;2.583,-.7064,0;5.466,-1.714,0;5.1974,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;7.9227,1.2217,0;8.026,.227,0;8.4717,.776,0;6.8653,-.6969,0;1.3844,-1.2663,0;

Duplicates ChEBI31169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.sdf

Formula	C₁₂H₁₃N₃O₄S
MW	295.31
InChIKey	GXPIUNZCALHVBA-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.969
PSA	109.68
MR	72.8954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.13616
PM7_Total_Energy_ev	-3564.4029
PM7_Electronic_Energy_ev	-22473.8624
PM7_Dipole_Debye	8.78506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	304.2
PM7_COSMO_Volue_cubic_ang	319.72
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.987456851789141
OPENEYE_Name	~{N}-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)C)S(=O)(=O)Nc2cc(on2)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
InChI	1/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)/f/h13,15H
InChI_3D	1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
AuxInfo	1/1/N:11,12,1,2,3,4,5,8,10,6,7,9,14,13,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s10;d9;s6s10;s9;d10;;;s8s13;s7s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s14;s15;/rC:5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;;5.5772,-.3953,0;3.5776,-.6031,0;-.3065,.9518,0;1.0015,0,0;6.9797,.621,0;-1.2577,1.2604,0;7.9744,.7244,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;6.3929,1.4308,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;2.583,-.7064,0;5.466,-1.714,0;5.1974,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;7.9227,1.2217,0;8.026,.227,0;8.4717,.776,0;6.8653,-.6969,0;1.3844,-1.2663,0;
Duplicates	ChEBI31169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31169.sdf