CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190795 (2533056)

Formula C₁₉H₁₉N₃O₄S

MW 385.44

InChIKey ZKPHZKSATQTXPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.8602

PSA 102.7

MR 102.239

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.1452

PM7_Total_Energy_ev -4503.75011

PM7_Electronic_Energy_ev -36343.90144

PM7_Dipole_Debye 9.14331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 371.58

PM7_COSMO_Volue_cubic_ang 435.46

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.566732023721275

OPENEYE_Name ~{N}-[2-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]cyclopropanesulfonamide

SMILES c1ccc(c(c1)c2nnc(o2)c3ccccc3OCC)NS(=O)(=O)C4CC4

Canonical_SMILES CCOc1ccccc1c1nnc(o1)c1ccccc1NS(=O)(=O)C1CC1

InChI 1/C19H19N3O4S/c1-2-25-17-10-6-4-8-15(17)19-21-20-18(26-19)14-7-3-5-9-16(14)22-27(23,24)13-11-12-13/h3-10,13,22H,2,11-12H2,1H3

InChI_3D 1S/C19H19N3O4S/c1-2-25-17-10-6-4-8-15(17)19-21-20-18(26-19)14-7-3-5-9-16(14)22-27(23,24)13-11-12-13/h3-10,13,22H,2,11-12H2,1H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,15,16,17,9,10,11,12,13,14,20,21,22,23,24,26,25,27/E:(11,12)(23,24)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;s15;s15s16;;s18;d13;d14s20;s11;;;s13s14;s12s19;s17s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;/rC:2.1105,1.599,0;-4.267,-.0579,0;2.8566,.9331,0;-4.481,.919,0;1.159,1.2912,0;-3.3157,-.3665,0;2.6491,-.0504,0;-3.7363,1.5941,0;.9515,.3077,0;-2.571,.3086,0;1.6955,-.3681,0;-2.7775,1.2923,0;;-1.6198,0,0;2.8518,-4.7682,0;3.8513,-4.802,0;3.3808,-3.9174,0;-1.2703,3.1526,0;-2.2478,2.9414,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.3343,-2.0805,0;1.4105,-3.4926,0;2.7465,-2.0043,0;-.8125,.5908,0;-2.0366,1.964,0;2.0785,-2.7484,0;2.2137,2.0882,0;-4.6374,-.3937,0;3.3317,1.0891,0;-4.9573,1.0712,0;.7874,1.6258,0;-3.2108,-.8554,0;3.0222,-.3833,0;-3.8433,2.0825,0;2.7486,-5.2575,0;2.3879,-4.5818,0;4.3267,-4.6472,0;3.9213,-5.297,0;3.7746,-3.6092,0;-1.3759,3.6413,0;-1.1647,2.6639,0;-.7816,3.2582,0;-2.7365,2.8358,0;-2.3534,3.4301,0;.859,-2.2357,0;

Duplicates CHEMBL5190795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.sdf

Formula	C₁₉H₁₉N₃O₄S
MW	385.44
InChIKey	ZKPHZKSATQTXPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.8602
PSA	102.7
MR	102.239
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.1452
PM7_Total_Energy_ev	-4503.75011
PM7_Electronic_Energy_ev	-36343.90144
PM7_Dipole_Debye	9.14331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	371.58
PM7_COSMO_Volue_cubic_ang	435.46
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.566732023721275
OPENEYE_Name	~{N}-[2-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]cyclopropanesulfonamide
SMILES	c1ccc(c(c1)c2nnc(o2)c3ccccc3OCC)NS(=O)(=O)C4CC4
Canonical_SMILES	CCOc1ccccc1c1nnc(o1)c1ccccc1NS(=O)(=O)C1CC1
InChI	1/C19H19N3O4S/c1-2-25-17-10-6-4-8-15(17)19-21-20-18(26-19)14-7-3-5-9-16(14)22-27(23,24)13-11-12-13/h3-10,13,22H,2,11-12H2,1H3
InChI_3D	1S/C19H19N3O4S/c1-2-25-17-10-6-4-8-15(17)19-21-20-18(26-19)14-7-3-5-9-16(14)22-27(23,24)13-11-12-13/h3-10,13,22H,2,11-12H2,1H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,15,16,17,9,10,11,12,13,14,20,21,22,23,24,26,25,27/E:(11,12)(23,24)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;s15;s15s16;;s18;d13;d14s20;s11;;;s13s14;s12s19;s17s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;/rC:2.1105,1.599,0;-4.267,-.0579,0;2.8566,.9331,0;-4.481,.919,0;1.159,1.2912,0;-3.3157,-.3665,0;2.6491,-.0504,0;-3.7363,1.5941,0;.9515,.3077,0;-2.571,.3086,0;1.6955,-.3681,0;-2.7775,1.2923,0;;-1.6198,0,0;2.8518,-4.7682,0;3.8513,-4.802,0;3.3808,-3.9174,0;-1.2703,3.1526,0;-2.2478,2.9414,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.3343,-2.0805,0;1.4105,-3.4926,0;2.7465,-2.0043,0;-.8125,.5908,0;-2.0366,1.964,0;2.0785,-2.7484,0;2.2137,2.0882,0;-4.6374,-.3937,0;3.3317,1.0891,0;-4.9573,1.0712,0;.7874,1.6258,0;-3.2108,-.8554,0;3.0222,-.3833,0;-3.8433,2.0825,0;2.7486,-5.2575,0;2.3879,-4.5818,0;4.3267,-4.6472,0;3.9213,-5.297,0;3.7746,-3.6092,0;-1.3759,3.6413,0;-1.1647,2.6639,0;-.7816,3.2582,0;-2.7365,2.8358,0;-2.3534,3.4301,0;.859,-2.2357,0;
Duplicates	CHEMBL5190795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190795.sdf