CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109532_p7 (10242)

Formula C₂₄H₃₁N₂O₃S

MW 427.58

InChIKey WLQQYOGZZSJJST-FPMIBZFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.7307

PSA 71.98

MR 123.456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.2857

PM7_Total_Energy_ev -4794.47066

PM7_Electronic_Energy_ev -42920.39873

PM7_Dipole_Debye 19.62638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 442.91

PM7_COSMO_Volue_cubic_ang 537.15

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -7.5645

PM7_Electronigativity_ev 7.5645

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 7.372975164282953

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

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

Canonical_SMILES COc1ccc(cc1c1ccc([nH]1)C[N@H+]([C@@H](c1ccccc1)C)CC)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/p+1/fC24H31N2O3S/h26H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:1.7516,6.0966,0;1.0792,5.3564,0;2.7301,5.8902,0;1.3885,4.3999,0;3.0394,4.9337,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;2.3701,4.1838,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.8316,-.3358,0;-5.1944,-1.1105,0;3.8601,2.8263,0;-.9305,3.8849,0;2.2648,1.2595,0;3.524,.6157,0;-4.4505,-.4422,0;2.9086,2.5187,0;.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;1.5977,6.5724,0;.5905,5.4617,0;3.0646,6.2618,0;1.0523,4.0298,0;3.5286,4.8306,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.3559,-.4897,0;4.3074,-.182,0;3.9855,-.8116,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;4.0139,2.3506,0;3.7062,3.3021,0;4.3358,2.9802,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;2.4186,.7837,0;2.1109,1.7352,0;3.9997,.7695,0;3.0482,.4618,0;-4.1163,-.8141,0;-4.7847,-.0702,0;2.4328,2.3648,0;.5,2.0426,0;3.692,1.721,0;

Duplicates CHEMBL109532_p7;CHEMBL321244_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.sdf

Formula	C₂₄H₃₁N₂O₃S
MW	427.58
InChIKey	WLQQYOGZZSJJST-FPMIBZFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.7307
PSA	71.98
MR	123.456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.2857
PM7_Total_Energy_ev	-4794.47066
PM7_Electronic_Energy_ev	-42920.39873
PM7_Dipole_Debye	19.62638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	442.91
PM7_COSMO_Volue_cubic_ang	537.15
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-7.5645
PM7_Electronigativity_ev	7.5645
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	7.372975164282953
OPENEYE_Name	(~{R})-ethyl-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-[(1~{R})-1-phenylethyl]ammonium
SMILES	c1ccc(cc1)C(C)[NH+](Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC
Canonical_SMILES	COc1ccc(cc1c1ccc([nH]1)C[N@H+]([C@@H](c1ccccc1)C)CC)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/p+1/fC24H31N2O3S/h26H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:1.7516,6.0966,0;1.0792,5.3564,0;2.7301,5.8902,0;1.3885,4.3999,0;3.0394,4.9337,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;2.3701,4.1838,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.8316,-.3358,0;-5.1944,-1.1105,0;3.8601,2.8263,0;-.9305,3.8849,0;2.2648,1.2595,0;3.524,.6157,0;-4.4505,-.4422,0;2.9086,2.5187,0;.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;1.5977,6.5724,0;.5905,5.4617,0;3.0646,6.2618,0;1.0523,4.0298,0;3.5286,4.8306,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.3559,-.4897,0;4.3074,-.182,0;3.9855,-.8116,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;4.0139,2.3506,0;3.7062,3.3021,0;4.3358,2.9802,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;2.4186,.7837,0;2.1109,1.7352,0;3.9997,.7695,0;3.0482,.4618,0;-4.1163,-.8141,0;-4.7847,-.0702,0;2.4328,2.3648,0;.5,2.0426,0;3.692,1.721,0;
Duplicates	CHEMBL109532_p7;CHEMBL321244_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109532_p7.sdf