CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186847 (2528717)

Formula C₁₉H₂₂N₄O₃S

MW 386.47

InChIKey XIEOBLXQPHARHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 3.0066

PSA 85.7

MR 107.741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.93939

PM7_Total_Energy_ev -4436.9693

PM7_Electronic_Energy_ev -38590.36061

PM7_Dipole_Debye 5.88569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 350.47

PM7_COSMO_Volue_cubic_ang 449.87

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.2364494601079783

OPENEYE_Name 4-[4-[2-(1-methylsulfonylindol-3-yl)ethyl]pyrimidin-2-yl]morpholine

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)C)CCc3ccnc(n3)N4CCOCC4

Canonical_SMILES CS(=O)(=O)n1cc(c2c1cccc2)CCc1ccnc(n1)N1CCOCC1

InChI 1/C19H22N4O3S/c1-27(24,25)23-14-15(17-4-2-3-5-18(17)23)6-7-16-8-9-20-19(21-16)22-10-12-26-13-11-22/h2-5,8-9,14H,6-7,10-13H2,1H3

InChI_3D 1S/C19H22N4O3S/c1-27(24,25)23-14-15(17-4-2-3-5-18(17)23)6-7-16-8-9-20-19(21-16)22-10-12-26-13-11-22/h2-5,8-9,14H,6-7,10-13H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,18,19,5,6,13,14,15,16,7,9,11,8,10,12,20,21,23,22,24,25,26,27/E:(10,11)(12,13)(24,25)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;;s13;s14;;s9;s11s18;s6d12;d11s12;s7s10;s12s13s14;;;s15s16;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5994,-3.371,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;3.9539,1.959,0;2.0517,2.577,0;1.2391,-7.0941,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.999,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL5186847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.sdf

Formula	C₁₉H₂₂N₄O₃S
MW	386.47
InChIKey	XIEOBLXQPHARHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	3.0066
PSA	85.7
MR	107.741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.93939
PM7_Total_Energy_ev	-4436.9693
PM7_Electronic_Energy_ev	-38590.36061
PM7_Dipole_Debye	5.88569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	350.47
PM7_COSMO_Volue_cubic_ang	449.87
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.2364494601079783
OPENEYE_Name	4-[4-[2-(1-methylsulfonylindol-3-yl)ethyl]pyrimidin-2-yl]morpholine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)C)CCc3ccnc(n3)N4CCOCC4
Canonical_SMILES	CS(=O)(=O)n1cc(c2c1cccc2)CCc1ccnc(n1)N1CCOCC1
InChI	1/C19H22N4O3S/c1-27(24,25)23-14-15(17-4-2-3-5-18(17)23)6-7-16-8-9-20-19(21-16)22-10-12-26-13-11-22/h2-5,8-9,14H,6-7,10-13H2,1H3
InChI_3D	1S/C19H22N4O3S/c1-27(24,25)23-14-15(17-4-2-3-5-18(17)23)6-7-16-8-9-20-19(21-16)22-10-12-26-13-11-22/h2-5,8-9,14H,6-7,10-13H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,18,19,5,6,13,14,15,16,7,9,11,8,10,12,20,21,23,22,24,25,26,27/E:(10,11)(12,13)(24,25)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;;s13;s14;;s9;s11s18;s6d12;d11s12;s7s10;s12s13s14;;;s15s16;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5994,-3.371,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;3.9539,1.959,0;2.0517,2.577,0;1.2391,-7.0941,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.999,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5186847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186847.sdf