CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185507_p7 (2527297)

Formula C₂₈H₃₃ClNO₅S

MW 531.09

InChIKey PHRAKPJLNUCLFB-HESXTYLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 6.3995

PSA 85.65

MR 147.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.86327

PM7_Total_Energy_ev -5983.9019

PM7_Electronic_Energy_ev -52797.61989

PM7_Dipole_Debye 28.69735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.763

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 544.18

PM7_COSMO_Volue_cubic_ang 623.82

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 10.763

PM7_Energy_Gap_ev 6.885

PM7_Global_Hardness_ev 3.4425

PM7_Global_Softness_ev 0.29048656499636893

PM7_Chemical_Potential_ev -7.3205

PM7_Electronigativity_ev 7.3205

PM7_Back_Donation_Energy_ev -0.860625

PM7_Electrophilicity_ev 7.783546877269426

OPENEYE_Name [(1~{R},2~{R})-1-[[4-[[3-[(3-chloro-4-methoxy-phenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

SMILES c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(c(c4)Cl)OC)C

Canonical_SMILES COc1ccc(cc1Cl)S(=O)(=O)Cc1cc(OCc2ccc(cc2)C[N@H+]2CCC[C@@H]2CO)cc(c1)C

InChI 1/C28H32ClNO5S/c1-20-12-23(19-36(32,33)26-9-10-28(34-2)27(29)15-26)14-25(13-20)35-18-22-7-5-21(6-8-22)16-30-11-3-4-24(30)17-31/h5-10,12-15,24,31H,3-4,11,16-19H2,1-2H3/p+1/fC28H33ClNO5S/h30H/q+1

InChI_3D 1S/C28H32ClNO5S/c1-20-12-23(19-36(32,33)26-9-10-28(34-2)27(29)15-26)14-25(13-20)35-18-22-7-5-21(6-8-22)16-30-11-3-4-24(30)17-31/h5-10,12-15,24,31H,3-4,11,16-19H2,1-2H3/p+1/t24-/m1/s1

AuxInfo 1/1/N:23,24,19,20,1,2,3,4,6,5,21,7,8,9,10,25,28,26,27,13,11,12,14,22,16,17,18,15,36,29,32,30,31,33,34,35/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:36.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s3d4;d7s8;s7d9;s5;d8s9;s6d10;s10d15;;s19;s19;s20;s13;;s11;s12;s14;s22;s21s22s25;;;s28;s15s24;s16s26;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-9.0526,10.7956,0;-8.384,10.0519,0;-6.9769,5.9245,0;-5.3255,5.3919,0;-5.6899,7.0882,0;-9.6709,8.8881,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.3083,5.1808,0;-6.6727,6.8771,0;-10.0354,10.5844,0;-5.0114,6.3467,0;-8.6882,9.0993,0;-10.3495,9.6296,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.8479,3.5161,0;-10.3941,12.2789,0;-.673,2.8406,0;-3.3629,5.815,0;-7.3445,7.6178,0;2.1899,2.4664,0;.5008,1.5426,0;-8.7571,7.6867,0;-7.2756,9.0303,0;2.6908,3.3319,0;-10.7039,11.3281,0;-4.0337,6.5567,0;-8.0164,8.3585,0;-11.3272,9.4196,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-8.8984,11.2712,0;-7.8951,10.1569,0;-7.4658,5.8194,0;-4.9913,5.0201,0;-5.5379,7.5645,0;-9.823,8.4118,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-6.3723,3.3619,0;-7.3235,3.6702,0;-7.0021,3.0404,0;-9.9187,12.124,0;-10.8696,12.4338,0;-10.2393,12.7543,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.9742,7.9537,0;-7.7149,7.2819,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5185507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.sdf

Formula	C₂₈H₃₃ClNO₅S
MW	531.09
InChIKey	PHRAKPJLNUCLFB-HESXTYLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	6.3995
PSA	85.65
MR	147.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.86327
PM7_Total_Energy_ev	-5983.9019
PM7_Electronic_Energy_ev	-52797.61989
PM7_Dipole_Debye	28.69735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.763
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	544.18
PM7_COSMO_Volue_cubic_ang	623.82
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	10.763
PM7_Energy_Gap_ev	6.885
PM7_Global_Hardness_ev	3.4425
PM7_Global_Softness_ev	0.29048656499636893
PM7_Chemical_Potential_ev	-7.3205
PM7_Electronigativity_ev	7.3205
PM7_Back_Donation_Energy_ev	-0.860625
PM7_Electrophilicity_ev	7.783546877269426
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-[(3-chloro-4-methoxy-phenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILES	c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(c(c4)Cl)OC)C
Canonical_SMILES	COc1ccc(cc1Cl)S(=O)(=O)Cc1cc(OCc2ccc(cc2)C[N@H+]2CCC[C@@H]2CO)cc(c1)C
InChI	1/C28H32ClNO5S/c1-20-12-23(19-36(32,33)26-9-10-28(34-2)27(29)15-26)14-25(13-20)35-18-22-7-5-21(6-8-22)16-30-11-3-4-24(30)17-31/h5-10,12-15,24,31H,3-4,11,16-19H2,1-2H3/p+1/fC28H33ClNO5S/h30H/q+1
InChI_3D	1S/C28H32ClNO5S/c1-20-12-23(19-36(32,33)26-9-10-28(34-2)27(29)15-26)14-25(13-20)35-18-22-7-5-21(6-8-22)16-30-11-3-4-24(30)17-31/h5-10,12-15,24,31H,3-4,11,16-19H2,1-2H3/p+1/t24-/m1/s1
AuxInfo	1/1/N:23,24,19,20,1,2,3,4,6,5,21,7,8,9,10,25,28,26,27,13,11,12,14,22,16,17,18,15,36,29,32,30,31,33,34,35/E:(5,6)(7,8)(32,33)/F:m/E:m/CRV:36.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s3d4;d7s8;s7d9;s5;d8s9;s6d10;s10d15;;s19;s19;s20;s13;;s11;s12;s14;s22;s21s22s25;;;s28;s15s24;s16s26;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-9.0526,10.7956,0;-8.384,10.0519,0;-6.9769,5.9245,0;-5.3255,5.3919,0;-5.6899,7.0882,0;-9.6709,8.8881,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.3083,5.1808,0;-6.6727,6.8771,0;-10.0354,10.5844,0;-5.0114,6.3467,0;-8.6882,9.0993,0;-10.3495,9.6296,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.8479,3.5161,0;-10.3941,12.2789,0;-.673,2.8406,0;-3.3629,5.815,0;-7.3445,7.6178,0;2.1899,2.4664,0;.5008,1.5426,0;-8.7571,7.6867,0;-7.2756,9.0303,0;2.6908,3.3319,0;-10.7039,11.3281,0;-4.0337,6.5567,0;-8.0164,8.3585,0;-11.3272,9.4196,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-8.8984,11.2712,0;-7.8951,10.1569,0;-7.4658,5.8194,0;-4.9913,5.0201,0;-5.5379,7.5645,0;-9.823,8.4118,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-6.3723,3.3619,0;-7.3235,3.6702,0;-7.0021,3.0404,0;-9.9187,12.124,0;-10.8696,12.4338,0;-10.2393,12.7543,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.9742,7.9537,0;-7.7149,7.2819,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5185507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p7.sdf