CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178673 (94785)

Formula C₁₀H₁₁N₃O₄S

MW 269.27

InChIKey CECJOLRUXWTJHV-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.2849

PSA 126.83

MR 64.1489

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.29589

PM7_Total_Energy_ev -3290.98022

PM7_Electronic_Energy_ev -19631.41997

PM7_Dipole_Debye 7.50453

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 272.01

PM7_COSMO_Volue_cubic_ang 283.89

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.472544064443188

OPENEYE_Name 4-amino-~{N}-[5-(hydroxymethyl)isoxazol-3-yl]benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2cc(on2)CO

Canonical_SMILES OCc1onc(c1)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)/f/h13H

InChI_3D 1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,10,6,8,7,9,12,11,13,17,14,15,16,18/E:(1,2)(3,4)(15,16)/F:m/E:m/CRV:18.6/rA:29nCCCCCCCCCCNNNOOOOSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;d9;s6;s9;;;s8s11;s10;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s12;s12;s13;s17;/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;-1.2577,1.2604,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;-2.2089,1.5691,0;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;6.7758,.1645,0;6.8653,-.6969,0;1.3844,-1.2663,0;-2.5803,1.2343,0;

Duplicates ChEBI178673

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.sdf

Formula	C₁₀H₁₁N₃O₄S
MW	269.27
InChIKey	CECJOLRUXWTJHV-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.2849
PSA	126.83
MR	64.1489
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.29589
PM7_Total_Energy_ev	-3290.98022
PM7_Electronic_Energy_ev	-19631.41997
PM7_Dipole_Debye	7.50453
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	272.01
PM7_COSMO_Volue_cubic_ang	283.89
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.472544064443188
OPENEYE_Name	4-amino-~{N}-[5-(hydroxymethyl)isoxazol-3-yl]benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2cc(on2)CO
Canonical_SMILES	OCc1onc(c1)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)/f/h13H
InChI_3D	1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,10,6,8,7,9,12,11,13,17,14,15,16,18/E:(1,2)(3,4)(15,16)/F:m/E:m/CRV:18.6/rA:29nCCCCCCCCCCNNNOOOOSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;d9;s6;s9;;;s8s11;s10;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s12;s12;s13;s17;/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;-1.2577,1.2604,0;1.3133,.9518,0;6.5719,-.292,0;1.5883,-.8097,0;2.6863,-1.701,0;2.4796,.2882,0;.5008,1.5426,0;-2.2089,1.5691,0;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;6.7758,.1645,0;6.8653,-.6969,0;1.3844,-1.2663,0;-2.5803,1.2343,0;
Duplicates	ChEBI178673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178673.sdf