CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109532_p0 (10241)

Formula C₂₄H₃₀N₂O₃S

MW 426.57

InChIKey WLQQYOGZZSJJST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 6.1478

PSA 70.78

MR 122.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.90141

PM7_Total_Energy_ev -4786.7935

PM7_Electronic_Energy_ev -43157.17615

PM7_Dipole_Debye 6.49958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 429.5

PM7_COSMO_Volue_cubic_ang 530.04

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.695342386492981

OPENEYE_Name (1~{R})-~{N}-ethyl-~{N}-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-1-phenyl-ethanamine

SMILES c1ccc(cc1)C(C)N(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC

Canonical_SMILES CCN([C@@H](c1ccccc1)C)Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC

InChI 1/C24H30N2O3S/c1-5-26(18(3)19-10-8-7-9-11-19)17-20-12-14-23(25-20)22-16-21(30(27,28)6-2)13-15-24(22)29-4/h7-16,18,25H,5-6,17H2,1-4H3

InChI_3D 1S/C24H30N2O3S/c1-5-26(18(3)19-10-8-7-9-11-19)17-20-12-14-23(25-20)22-16-21(30(27,28)6-2)13-15-24(22)29-4/h7-16,18,25H,5-6,17H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:17,18,19,20,22,23,1,2,3,4,5,9,7,8,6,10,21,24,12,16,14,11,15,13,25,26,27,28,29,30/E:(8,9)(10,11)(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d11;s7d10;d8s11;d9;;;;;s16;s17;s18;s12s19;s15s16;s21s22s24;;;s13s20;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:4.2125,6.2221,0;4.9567,5.5541,0;3.2601,5.9172,0;4.7463,4.5712,0;3.0498,4.9343,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.7918,4.2563,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;4.7007,.2268,0;-5.1944,-1.1105,0;4.4034,2.3357,0;-.9305,3.8849,0;2.2648,1.2595,0;3.9585,.897,0;-4.4505,-.4422,0;3.4256,2.545,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;4.3172,6.7111,0;5.4322,5.7086,0;2.8895,6.2528,0;5.1184,4.2372,0;2.5736,4.7818,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.0358,.5979,0;4.3656,-.1443,0;5.0718,-.1083,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;4.2988,1.8468,0;4.5081,2.8247,0;4.8923,2.2311,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;2.4186,.7837,0;2.1109,1.7352,0;3.6234,.5259,0;4.2936,1.2681,0;-4.1163,-.8141,0;-4.7847,-.0702,0;2.9366,2.6497,0;.5,2.0426,0;

Duplicates CHEMBL109532_p0;CHEMBL321244_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.sdf

Formula	C₂₄H₃₀N₂O₃S
MW	426.57
InChIKey	WLQQYOGZZSJJST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	6.1478
PSA	70.78
MR	122.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.90141
PM7_Total_Energy_ev	-4786.7935
PM7_Electronic_Energy_ev	-43157.17615
PM7_Dipole_Debye	6.49958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	429.5
PM7_COSMO_Volue_cubic_ang	530.04
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.695342386492981
OPENEYE_Name	(1~{R})-~{N}-ethyl-~{N}-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-1-phenyl-ethanamine
SMILES	c1ccc(cc1)C(C)N(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC
Canonical_SMILES	CCN([C@@H](c1ccccc1)C)Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC
InChI	1/C24H30N2O3S/c1-5-26(18(3)19-10-8-7-9-11-19)17-20-12-14-23(25-20)22-16-21(30(27,28)6-2)13-15-24(22)29-4/h7-16,18,25H,5-6,17H2,1-4H3
InChI_3D	1S/C24H30N2O3S/c1-5-26(18(3)19-10-8-7-9-11-19)17-20-12-14-23(25-20)22-16-21(30(27,28)6-2)13-15-24(22)29-4/h7-16,18,25H,5-6,17H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:17,18,19,20,22,23,1,2,3,4,5,9,7,8,6,10,21,24,12,16,14,11,15,13,25,26,27,28,29,30/E:(8,9)(10,11)(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d11;s7d10;d8s11;d9;;;;;s16;s17;s18;s12s19;s15s16;s21s22s24;;;s13s20;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:4.2125,6.2221,0;4.9567,5.5541,0;3.2601,5.9172,0;4.7463,4.5712,0;3.0498,4.9343,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.7918,4.2563,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;4.7007,.2268,0;-5.1944,-1.1105,0;4.4034,2.3357,0;-.9305,3.8849,0;2.2648,1.2595,0;3.9585,.897,0;-4.4505,-.4422,0;3.4256,2.545,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;4.3172,6.7111,0;5.4322,5.7086,0;2.8895,6.2528,0;5.1184,4.2372,0;2.5736,4.7818,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.0358,.5979,0;4.3656,-.1443,0;5.0718,-.1083,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;4.2988,1.8468,0;4.5081,2.8247,0;4.8923,2.2311,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;2.4186,.7837,0;2.1109,1.7352,0;3.6234,.5259,0;4.2936,1.2681,0;-4.1163,-.8141,0;-4.7847,-.0702,0;2.9366,2.6497,0;.5,2.0426,0;
Duplicates	CHEMBL109532_p0;CHEMBL321244_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p0.sdf