CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199741_p7 (2542736)

Formula C₂₇H₃₁N₂O₄S

MW 479.61

InChIKey WQJSSKJHGOUYLQ-ILCSSJGGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.9308

PSA 99.28

MR 137.536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.50692

PM7_Total_Energy_ev -5458.7172

PM7_Electronic_Energy_ev -48790.21172

PM7_Dipole_Debye 25.1449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 493.84

PM7_COSMO_Volue_cubic_ang 575.38

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -7.269

PM7_Electronigativity_ev 7.269

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 7.55481283957678

OPENEYE_Name (1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCC4C(=O)N)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)C[N@H+]2CCC[C@@H]2C(=O)N)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/p+1/fC27H31N2O4S/h29H,28H2/q+1

InChI_3D 1S/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/p+1/t26-/m1/s1

AuxInfo 1/1/N:24,1,2,3,20,8,9,21,4,5,6,7,22,10,11,12,25,26,27,15,13,14,16,17,18,23,19,29,28,30,31,32,33,34/E:(3,4)(6,7)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;;s20;s20;s19s21;s15;s13;s14;s16;s22s23s25;s19;d19;;;s17s26;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s28;/rC:-7.8532,.4145,0;-8.525,1.1553,0;-6.8746,.6203,0;-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-8.2151,2.1115,0;-6.5646,1.5765,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;-7.2333,2.327,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-7.8763,3.5866,0;-5.9737,2.9699,0;-4.0337,6.5567,0;-6.925,3.2782,0;-8.0074,-.0611,0;-9.0139,1.0502,0;-6.5403,.2485,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-8.551,2.4818,0;-6.0753,1.6794,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;

Duplicates CHEMBL5199741_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.sdf

Formula	C₂₇H₃₁N₂O₄S
MW	479.61
InChIKey	WQJSSKJHGOUYLQ-ILCSSJGGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.9308
PSA	99.28
MR	137.536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.50692
PM7_Total_Energy_ev	-5458.7172
PM7_Electronic_Energy_ev	-48790.21172
PM7_Dipole_Debye	25.1449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	493.84
PM7_COSMO_Volue_cubic_ang	575.38
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-7.269
PM7_Electronigativity_ev	7.269
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	7.55481283957678
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCC4C(=O)N)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)C[N@H+]2CCC[C@@H]2C(=O)N)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/p+1/fC27H31N2O4S/h29H,28H2/q+1
InChI_3D	1S/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/p+1/t26-/m1/s1
AuxInfo	1/1/N:24,1,2,3,20,8,9,21,4,5,6,7,22,10,11,12,25,26,27,15,13,14,16,17,18,23,19,29,28,30,31,32,33,34/E:(3,4)(6,7)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;;s20;s20;s19s21;s15;s13;s14;s16;s22s23s25;s19;d19;;;s17s26;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s28;/rC:-7.8532,.4145,0;-8.525,1.1553,0;-6.8746,.6203,0;-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-8.2151,2.1115,0;-6.5646,1.5765,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;-7.2333,2.327,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-7.8763,3.5866,0;-5.9737,2.9699,0;-4.0337,6.5567,0;-6.925,3.2782,0;-8.0074,-.0611,0;-9.0139,1.0502,0;-6.5403,.2485,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-8.551,2.4818,0;-6.0753,1.6794,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;
Duplicates	CHEMBL5199741_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p7.sdf