CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186752_s0_p0 (2528625)

Formula C₂₉H₃₀N₂O₃S

MW 486.63

InChIKey QURNOOYJFRFQLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 7.2654

PSA 76.67

MR 139.632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.48439

PM7_Total_Energy_ev -5400.84685

PM7_Electronic_Energy_ev -46836.25566

PM7_Dipole_Debye 8.56764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 521.86

PM7_COSMO_Volue_cubic_ang 595.61

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.687190991205134

OPENEYE_Name (1~{R})-~{N}-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]-1-(4-pyridyl)ethanamine

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CNC(c4ccncc4)C)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)CN[C@@H](c2ccncc2)C)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3

InChI_3D 1S/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/t23-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,8,9,4,5,6,7,10,11,15,16,12,13,14,26,27,28,20,29,17,18,21,19,22,23,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;;d10;s11;s4d5;s6d7;s10d11;d12s13;s12d14;d13s14;d8s9;s20;;s17;s18;s21;s19s25;s15d16;s26s29;;;s22s27;s23s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:7.0386,-12.6916,0;7.5398,-11.8263,0;6.0385,-12.696,0;-.4936,-4.8801,0;1.009,-4.0126,0;.009,-5.7507,0;1.5116,-4.8832,0;7.036,-10.9565,0;5.5347,-11.8262,0;-.8675,.4975,0;.8675,.4975,0;5.0246,-7.4887,0;3.5219,-6.6212,0;3.5219,-8.3562,0;-.8675,1.5027,0;.8675,1.5027,0;.009,-4.0155,0;1.0142,-5.7566,0;;4.5271,-6.6212,0;4.5271,-8.3562,0;3.0142,-7.4887,0;6.0308,-10.9521,0;5.0283,-5.7559,0;1,-1,0;-.866,-2.5,0;1.5142,-6.6226,0;5.0283,-9.2215,0;0,-1,0;0,2.0104,0;0,-2,0;6.3949,-9.5855,0;4.6643,-10.588,0;2.0142,-7.4887,0;5.5296,-10.0868,0;7.2892,-13.1243,0;8.0398,-11.8263,0;5.7898,-13.1297,0;-.9936,-4.8794,0;1.2584,-3.5793,0;-.2422,-6.1829,0;2.0116,-4.8817,0;7.2866,-10.5239,0;5.0347,-11.8284,0;-1.3001,.2469,0;1.3001,.2469,0;5.5246,-7.4887,0;3.2732,-6.1874,0;3.2732,-8.7899,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.461,-6.0065,0;4.5957,-5.5052,0;5.279,-5.3232,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1.116,-2.067,0;-1.299,-2.75,0;1.0812,-6.8726,0;1.9472,-6.3726,0;4.5957,-9.4721,0;5.461,-8.9708,0;-.5,-1,0;.433,-2.25,0;

Duplicates CHEMBL5186752_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.sdf

Formula	C₂₉H₃₀N₂O₃S
MW	486.63
InChIKey	QURNOOYJFRFQLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	7.2654
PSA	76.67
MR	139.632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.48439
PM7_Total_Energy_ev	-5400.84685
PM7_Electronic_Energy_ev	-46836.25566
PM7_Dipole_Debye	8.56764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	521.86
PM7_COSMO_Volue_cubic_ang	595.61
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.687190991205134
OPENEYE_Name	(1~{R})-~{N}-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]-1-(4-pyridyl)ethanamine
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CNC(c4ccncc4)C)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)CN[C@@H](c2ccncc2)C)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3
InChI_3D	1S/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/t23-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,8,9,4,5,6,7,10,11,15,16,12,13,14,26,27,28,20,29,17,18,21,19,22,23,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:35.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;;d10;s11;s4d5;s6d7;s10d11;d12s13;s12d14;d13s14;d8s9;s20;;s17;s18;s21;s19s25;s15d16;s26s29;;;s22s27;s23s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:7.0386,-12.6916,0;7.5398,-11.8263,0;6.0385,-12.696,0;-.4936,-4.8801,0;1.009,-4.0126,0;.009,-5.7507,0;1.5116,-4.8832,0;7.036,-10.9565,0;5.5347,-11.8262,0;-.8675,.4975,0;.8675,.4975,0;5.0246,-7.4887,0;3.5219,-6.6212,0;3.5219,-8.3562,0;-.8675,1.5027,0;.8675,1.5027,0;.009,-4.0155,0;1.0142,-5.7566,0;;4.5271,-6.6212,0;4.5271,-8.3562,0;3.0142,-7.4887,0;6.0308,-10.9521,0;5.0283,-5.7559,0;1,-1,0;-.866,-2.5,0;1.5142,-6.6226,0;5.0283,-9.2215,0;0,-1,0;0,2.0104,0;0,-2,0;6.3949,-9.5855,0;4.6643,-10.588,0;2.0142,-7.4887,0;5.5296,-10.0868,0;7.2892,-13.1243,0;8.0398,-11.8263,0;5.7898,-13.1297,0;-.9936,-4.8794,0;1.2584,-3.5793,0;-.2422,-6.1829,0;2.0116,-4.8817,0;7.2866,-10.5239,0;5.0347,-11.8284,0;-1.3001,.2469,0;1.3001,.2469,0;5.5246,-7.4887,0;3.2732,-6.1874,0;3.2732,-8.7899,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.461,-6.0065,0;4.5957,-5.5052,0;5.279,-5.3232,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1.116,-2.067,0;-1.299,-2.75,0;1.0812,-6.8726,0;1.9472,-6.3726,0;4.5957,-9.4721,0;5.461,-8.9708,0;-.5,-1,0;.433,-2.25,0;
Duplicates	CHEMBL5186752_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p0.sdf