CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103039 (3151)

Formula C₁₉H₂₁N₅O₃S

MW 399.47

InChIKey OTYOSKLKYVXQAT-QXYMKYIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 4.2234

PSA 121.72

MR 110.289

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.79617

PM7_Total_Energy_ev -4608.82658

PM7_Electronic_Energy_ev -34917.92598

PM7_Dipole_Debye 7.63085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 404.71

PM7_COSMO_Volue_cubic_ang 448.18

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.5745313610970038

OPENEYE_Name 4-[[5-(3-morpholinophenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)N2CCOCC2)c3cc(n[nH]3)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1n[nH]c(c1)c1cccc(c1)N1CCOCC1

InChI 1/C19H21N5O3S/c20-28(25,26)17-6-4-15(5-7-17)21-19-13-18(22-23-19)14-2-1-3-16(12-14)24-8-10-27-11-9-24/h1-7,12-13H,8-11H2,(H2,20,25,26)(H2,21,22,23)/f/h21-22H,20H2

InChI_3D 1S/C19H21N5O3S/c20-28(25,26)17-6-4-15(5-7-17)21-19-13-18(22-23-19)14-2-1-3-16(12-14)24-8-10-27-11-9-24/h1-7,12-13H,8-11H2,(H2,20,25,26)(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,18,19,8,9,10,12,11,13,14,15,23,24,21,20,22,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;s4d5;s6d7;d9s10;s9;;;s16;s17;d15;s14s20;s11s16s17;;s12s15;;;s18s19;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;s23;s24;/rC:0,-3.0104,0;.8675,-3.5079,0;0,-2.0052,0;6.7589,-4.4462,0;5.3554,-5.4662,0;7.3499,-5.2593,0;5.9464,-6.2793,0;1.735,-2.0052,0;3.5153,-3.1045,0;1.735,-3.0104,0;.8675,-1.4975,0;5.7647,-4.5538,0;6.9466,-6.18,0;2.6003,-3.5117,0;4.1823,-3.8495,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6849,-4.7175,0;2.7023,-4.508,0;.8675,-.4975,0;8.1225,-7.7979,0;5.1768,-3.7448,0;8.3435,-6.401,0;6.7257,-7.5769,0;.8675,1.5129,0;7.5346,-6.9889,0;-.4326,-3.261,0;.8675,-4.0079,0;-.4337,-1.7565,0;6.9615,-3.9891,0;4.8581,-5.5179,0;7.847,-5.2055,0;5.7418,-6.7356,0;2.1687,-1.7565,0;3.62,-2.6156,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3302,-4.842,0;8.6197,-7.7455,0;7.9192,-8.2547,0;5.3801,-3.288,0;

Duplicates CHEMBL103039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.sdf

Formula	C₁₉H₂₁N₅O₃S
MW	399.47
InChIKey	OTYOSKLKYVXQAT-QXYMKYIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	4.2234
PSA	121.72
MR	110.289
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.79617
PM7_Total_Energy_ev	-4608.82658
PM7_Electronic_Energy_ev	-34917.92598
PM7_Dipole_Debye	7.63085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	404.71
PM7_COSMO_Volue_cubic_ang	448.18
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.5745313610970038
OPENEYE_Name	4-[[5-(3-morpholinophenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)N2CCOCC2)c3cc(n[nH]3)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1n[nH]c(c1)c1cccc(c1)N1CCOCC1
InChI	1/C19H21N5O3S/c20-28(25,26)17-6-4-15(5-7-17)21-19-13-18(22-23-19)14-2-1-3-16(12-14)24-8-10-27-11-9-24/h1-7,12-13H,8-11H2,(H2,20,25,26)(H2,21,22,23)/f/h21-22H,20H2
InChI_3D	1S/C19H21N5O3S/c20-28(25,26)17-6-4-15(5-7-17)21-19-13-18(22-23-19)14-2-1-3-16(12-14)24-8-10-27-11-9-24/h1-7,12-13H,8-11H2,(H2,20,25,26)(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,18,19,8,9,10,12,11,13,14,15,23,24,21,20,22,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;s4d5;s6d7;d9s10;s9;;;s16;s17;d15;s14s20;s11s16s17;;s12s15;;;s18s19;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;s23;s24;/rC:0,-3.0104,0;.8675,-3.5079,0;0,-2.0052,0;6.7589,-4.4462,0;5.3554,-5.4662,0;7.3499,-5.2593,0;5.9464,-6.2793,0;1.735,-2.0052,0;3.5153,-3.1045,0;1.735,-3.0104,0;.8675,-1.4975,0;5.7647,-4.5538,0;6.9466,-6.18,0;2.6003,-3.5117,0;4.1823,-3.8495,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6849,-4.7175,0;2.7023,-4.508,0;.8675,-.4975,0;8.1225,-7.7979,0;5.1768,-3.7448,0;8.3435,-6.401,0;6.7257,-7.5769,0;.8675,1.5129,0;7.5346,-6.9889,0;-.4326,-3.261,0;.8675,-4.0079,0;-.4337,-1.7565,0;6.9615,-3.9891,0;4.8581,-5.5179,0;7.847,-5.2055,0;5.7418,-6.7356,0;2.1687,-1.7565,0;3.62,-2.6156,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3302,-4.842,0;8.6197,-7.7455,0;7.9192,-8.2547,0;5.3801,-3.288,0;
Duplicates	CHEMBL103039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103039.sdf