CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00909 (1052)

Formula C₈H₈N₂O₃S

MW 212.22

InChIKey UBQNRHZMVUUOMG-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.3974

PSA 94.57

MR 50.6464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.46954

PM7_Total_Energy_ev -2523.55657

PM7_Electronic_Energy_ev -13725.95443

PM7_Dipole_Debye 3.59183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 211.78

PM7_COSMO_Volue_cubic_ang 220.96

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 3.220425568573398

OPENEYE_Name 1,2-benzoxazol-3-ylmethanesulfonamide

SMILES c1ccc2c(c1)c(no2)CS(=O)(=O)N

Canonical_SMILES NS(=O)(=O)Cc1noc2c1cccc2

InChI 1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)/f/h9H2

InChI_3D 1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

AuxInfo 1/1/N:1,2,3,4,8,5,7,6,10,9,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:22nCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;;;;s6s9;s8s10d11d12;s1;s2;s3;s4;s8;s8;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.6207,-3.1658,0;2.3607,-2.5237,0;4.2628,-1.9058,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.2861,-3.5374,0;4.1098,-3.2698,0;

Duplicates DB00909

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.sdf

Formula	C₈H₈N₂O₃S
MW	212.22
InChIKey	UBQNRHZMVUUOMG-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.3974
PSA	94.57
MR	50.6464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.46954
PM7_Total_Energy_ev	-2523.55657
PM7_Electronic_Energy_ev	-13725.95443
PM7_Dipole_Debye	3.59183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	211.78
PM7_COSMO_Volue_cubic_ang	220.96
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	3.220425568573398
OPENEYE_Name	1,2-benzoxazol-3-ylmethanesulfonamide
SMILES	c1ccc2c(c1)c(no2)CS(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)Cc1noc2c1cccc2
InChI	1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)/f/h9H2
InChI_3D	1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
AuxInfo	1/1/N:1,2,3,4,8,5,7,6,10,9,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:22nCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;;;;s6s9;s8s10d11d12;s1;s2;s3;s4;s8;s8;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.6207,-3.1658,0;2.3607,-2.5237,0;4.2628,-1.9058,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.2861,-3.5374,0;4.1098,-3.2698,0;
Duplicates	DB00909
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00909.sdf