CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00263 (216)

Formula C₁₁H₁₃N₃O₃S

MW 267.3

InChIKey NHUHCSRWZMLRLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

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 1.05

logP 3.4094

PSA 106.6

MR 67.9531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.65027

PM7_Total_Energy_ev -3146.02959

PM7_Electronic_Energy_ev -20492.91238

PM7_Dipole_Debye 8.14955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 266.41

PM7_COSMO_Volue_cubic_ang 299.14

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 2.448175865002836

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

SMILES c1cc(ccc1N)S(=O)(=O)Nc2c(c(no2)C)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C

InChI 1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

InChI_3D 1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,8,6,7,9,13,12,14,15,16,17,18/E:(3,4)(5,6)(15,16)/CRV:18.6/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;d8;s6;s9;;;s9s12;s7s14d15d16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;s13;s14;/rC:-2.8379,4.5155,0;-1.141,4.877,0;-2.6285,3.5324,0;-.9316,3.8938,0;;-2.0931,5.1828,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-1.466,2.2385,0;-3.3133,4.6705,0;-.7701,5.2122,0;-3.001,3.1988,0;-.4556,3.7409,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;

Duplicates DB00263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.sdf

Formula	C₁₁H₁₃N₃O₃S
MW	267.3
InChIKey	NHUHCSRWZMLRLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
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	1.05
logP	3.4094
PSA	106.6
MR	67.9531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.65027
PM7_Total_Energy_ev	-3146.02959
PM7_Electronic_Energy_ev	-20492.91238
PM7_Dipole_Debye	8.14955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	266.41
PM7_COSMO_Volue_cubic_ang	299.14
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	2.448175865002836
OPENEYE_Name	4-amino-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2c(c(no2)C)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
InChI	1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
InChI_3D	1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,8,6,7,9,13,12,14,15,16,17,18/E:(3,4)(5,6)(15,16)/CRV:18.6/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;d8;s6;s9;;;s9s12;s7s14d15d16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;s13;s14;/rC:-2.8379,4.5155,0;-1.141,4.877,0;-2.6285,3.5324,0;-.9316,3.8938,0;;-2.0931,5.1828,0;-1.6743,3.2165,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;1.3133,.9518,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-1.466,2.2385,0;-3.3133,4.6705,0;-.7701,5.2122,0;-3.001,3.1988,0;-.4556,3.7409,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;
Duplicates	DB00263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00263.sdf