CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106684 (7077)

Formula C₂₁H₂₅N₃O₃S

MW 399.51

InChIKey OZDIAVKCLFSBME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

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 4.32

logP 6.2749

PSA 106.6

MR 112.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.43261

PM7_Total_Energy_ev -4536.62684

PM7_Electronic_Energy_ev -40997.17335

PM7_Dipole_Debye 4.28375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 368.96

PM7_COSMO_Volue_cubic_ang 485.91

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.4856978527607363

OPENEYE_Name 2-(2-amino-4-isobutyl-phenyl)-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2N)CC(C)C)S(=O)(=O)Nc3c(c(no3)C)C

Canonical_SMILES CC(Cc1ccc(c(c1)N)c1ccccc1S(=O)(=O)Nc1onc(c1C)C)C

InChI 1/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3

InChI_3D 1S/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3

AuxInfo 1/0/N:18,19,16,17,1,2,3,6,5,4,20,7,21,11,14,10,8,9,12,13,15,23,22,24,25,26,27,28/E:(1,2)(25,26)/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3s8;s5d7;;s7d8;d6s9;s11;d11;s11;s14;;;s10;s18s19s20;d14;s12;s15;;;s15s22;s13s24d25d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-4.4104,1.6114,0;-3.7431,.8665,0;-4.1045,2.5635,0;-1.603,4.6484,0;-1.2971,5.6005,0;-2.7599,1.0759,0;-2.9476,6.136,0;-2.5862,4.439,0;-3.1213,2.7729,0;-1.9644,6.3454,0;;-3.2634,5.1817,0;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.2952,8.5569,0;-1.0344,9.1976,0;-1.6544,7.2961,0;-1.3444,8.2468,0;1.3133,.9518,0;-4.2415,4.9734,0;-1.2577,1.2604,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-1.466,2.2385,0;-4.8994,1.5072,0;-3.8981,.3912,0;-4.4397,2.9344,0;-1.2678,4.2775,0;-.8081,5.7047,0;-2.4263,.7035,0;-3.2812,6.5084,0;-.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;-2.4502,8.0815,0;-2.1402,9.0322,0;-2.7705,8.7119,0;-1.5098,9.3526,0;-.5591,9.0426,0;-.8794,9.6729,0;-2.1298,7.4511,0;-1.1791,7.1411,0;-.8691,8.0918,0;-4.3958,4.4978,0;-4.5762,5.3449,0;-1.6291,.9257,0;

Duplicates CHEMBL106684

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.sdf

Formula	C₂₁H₂₅N₃O₃S
MW	399.51
InChIKey	OZDIAVKCLFSBME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
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	4.32
logP	6.2749
PSA	106.6
MR	112.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.43261
PM7_Total_Energy_ev	-4536.62684
PM7_Electronic_Energy_ev	-40997.17335
PM7_Dipole_Debye	4.28375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	368.96
PM7_COSMO_Volue_cubic_ang	485.91
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.4856978527607363
OPENEYE_Name	2-(2-amino-4-isobutyl-phenyl)-~{N}-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2N)CC(C)C)S(=O)(=O)Nc3c(c(no3)C)C
Canonical_SMILES	CC(Cc1ccc(c(c1)N)c1ccccc1S(=O)(=O)Nc1onc(c1C)C)C
InChI	1/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3
InChI_3D	1S/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3
AuxInfo	1/0/N:18,19,16,17,1,2,3,6,5,4,20,7,21,11,14,10,8,9,12,13,15,23,22,24,25,26,27,28/E:(1,2)(25,26)/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3s8;s5d7;;s7d8;d6s9;s11;d11;s11;s14;;;s10;s18s19s20;d14;s12;s15;;;s15s22;s13s24d25d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-4.4104,1.6114,0;-3.7431,.8665,0;-4.1045,2.5635,0;-1.603,4.6484,0;-1.2971,5.6005,0;-2.7599,1.0759,0;-2.9476,6.136,0;-2.5862,4.439,0;-3.1213,2.7729,0;-1.9644,6.3454,0;;-3.2634,5.1817,0;-2.4441,2.0302,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.2952,8.5569,0;-1.0344,9.1976,0;-1.6544,7.2961,0;-1.3444,8.2468,0;1.3133,.9518,0;-4.2415,4.9734,0;-1.2577,1.2604,0;-.4879,2.4468,0;-1.6743,3.2165,0;.5008,1.5426,0;-1.466,2.2385,0;-4.8994,1.5072,0;-3.8981,.3912,0;-4.4397,2.9344,0;-1.2678,4.2775,0;-.8081,5.7047,0;-2.4263,.7035,0;-3.2812,6.5084,0;-.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;-2.4502,8.0815,0;-2.1402,9.0322,0;-2.7705,8.7119,0;-1.5098,9.3526,0;-.5591,9.0426,0;-.8794,9.6729,0;-2.1298,7.4511,0;-1.1791,7.1411,0;-.8691,8.0918,0;-4.3958,4.4978,0;-4.5762,5.3449,0;-1.6291,.9257,0;
Duplicates	CHEMBL106684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106684.sdf