CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01015 (1189)

Formula C₁₀H₁₁N₃O₃S

MW 253.28

InChIKey JLKIGFTWXXRPMT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.101

PSA 106.6

MR 62.9871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.1383

PM7_Total_Energy_ev -2996.08328

PM7_Electronic_Energy_ev -17825.55855

PM7_Dipole_Debye 8.84716

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 262.16

PM7_COSMO_Volue_cubic_ang 273.06

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.467698819342447

OPENEYE_Name 4-amino-~{N}-(5-methylisoxazol-3-yl)benzenesulfonamide

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

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

InChI 1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H

InChI_3D 1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;d9;s6;s9;;;s8s11;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/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;2.583,-.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;6.7758,.1645,0;6.8653,-.6969,0;1.3844,-1.2663,0;

Duplicates DB01015

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.sdf

Formula	C₁₀H₁₁N₃O₃S
MW	253.28
InChIKey	JLKIGFTWXXRPMT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.101
PSA	106.6
MR	62.9871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.1383
PM7_Total_Energy_ev	-2996.08328
PM7_Electronic_Energy_ev	-17825.55855
PM7_Dipole_Debye	8.84716
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	262.16
PM7_COSMO_Volue_cubic_ang	273.06
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.467698819342447
OPENEYE_Name	4-amino-~{N}-(5-methylisoxazol-3-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2cc(on2)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
InChI	1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H
InChI_3D	1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;d9;s6;s9;;;s8s11;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/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;2.583,-.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;6.7758,.1645,0;6.8653,-.6969,0;1.3844,-1.2663,0;
Duplicates	DB01015
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01015.sdf