CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185507_p0 (2527296)

Formula C₂₈H₃₂ClNO₅S

MW 530.08

InChIKey PHRAKPJLNUCLFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 6.1853

PSA 84.45

MR 146.33

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.82084

PM7_Total_Energy_ev -5976.35489

PM7_Electronic_Energy_ev -52182.31065

PM7_Dipole_Debye 6.0695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 543.58

PM7_COSMO_Volue_cubic_ang 619.24

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 3.0427059870146085

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

SMILES c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(c(c4)Cl)OC)C

Canonical_SMILES OC[C@H]1CCCN1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(c(c1)Cl)OC

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

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/t24-/m1/s1

AuxInfo 1/0/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)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3645,4.0414,0;-.3705,4.0388,0;1.3629,5.0466,0;-.3721,5.044,0;-2.137,14.0567,0;-2.1297,13.0567,0;-2.1178,9.0542,0;-1.2478,7.5529,0;-.3826,9.0568,0;-.3946,13.0645,0;.4977,3.5426,0;.4947,5.553,0;-2.1191,8.0542,0;-1.2539,9.5581,0;-1.2687,14.5632,0;-.3752,8.0517,0;-1.2629,12.558,0;-.3931,14.0696,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9851,7.5541,0;-2.1458,16.0568,0;.4993,2.5426,0;.4931,6.553,0;-1.2569,10.5581,0;2.1899,2.4664,0;.5008,1.5426,0;-.2599,11.561,0;-2.2599,11.5551,0;2.6908,3.3319,0;-1.2761,15.5632,0;.4916,7.553,0;-1.2599,11.558,0;.4707,14.5735,0;1.7975,3.7915,0;-.8028,3.7875,0;1.7963,5.296,0;-.8062,5.292,0;-2.5715,14.3042,0;-2.5616,12.8048,0;-2.5512,9.3035,0;-1.2486,7.0529,0;.0492,9.3087,0;.0388,12.8151,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.2352,7.9871,0;-2.7351,7.1211,0;-3.4181,7.3041,0;-2.3926,15.6219,0;-1.899,16.4916,0;-2.5807,16.3036,0;.9993,2.5434,0;-.0007,2.5418,0;.9931,6.5538,0;-.0069,6.5522,0;-1.7569,10.5566,0;-.7569,10.5595,0;2.6227,2.216,0;1.7572,2.7169,0;3.1908,3.3314,0;

Duplicates CHEMBL5185507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.sdf

Formula	C₂₈H₃₂ClNO₅S
MW	530.08
InChIKey	PHRAKPJLNUCLFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	6.1853
PSA	84.45
MR	146.33
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.82084
PM7_Total_Energy_ev	-5976.35489
PM7_Electronic_Energy_ev	-52182.31065
PM7_Dipole_Debye	6.0695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	543.58
PM7_COSMO_Volue_cubic_ang	619.24
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	3.0427059870146085
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-[(3-chloro-4-methoxy-phenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILES	c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(c(c4)Cl)OC)C
Canonical_SMILES	OC[C@H]1CCCN1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(c(c1)Cl)OC
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
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/t24-/m1/s1
AuxInfo	1/0/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)/CRV:36.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3645,4.0414,0;-.3705,4.0388,0;1.3629,5.0466,0;-.3721,5.044,0;-2.137,14.0567,0;-2.1297,13.0567,0;-2.1178,9.0542,0;-1.2478,7.5529,0;-.3826,9.0568,0;-.3946,13.0645,0;.4977,3.5426,0;.4947,5.553,0;-2.1191,8.0542,0;-1.2539,9.5581,0;-1.2687,14.5632,0;-.3752,8.0517,0;-1.2629,12.558,0;-.3931,14.0696,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9851,7.5541,0;-2.1458,16.0568,0;.4993,2.5426,0;.4931,6.553,0;-1.2569,10.5581,0;2.1899,2.4664,0;.5008,1.5426,0;-.2599,11.561,0;-2.2599,11.5551,0;2.6908,3.3319,0;-1.2761,15.5632,0;.4916,7.553,0;-1.2599,11.558,0;.4707,14.5735,0;1.7975,3.7915,0;-.8028,3.7875,0;1.7963,5.296,0;-.8062,5.292,0;-2.5715,14.3042,0;-2.5616,12.8048,0;-2.5512,9.3035,0;-1.2486,7.0529,0;.0492,9.3087,0;.0388,12.8151,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.2352,7.9871,0;-2.7351,7.1211,0;-3.4181,7.3041,0;-2.3926,15.6219,0;-1.899,16.4916,0;-2.5807,16.3036,0;.9993,2.5434,0;-.0007,2.5418,0;.9931,6.5538,0;-.0069,6.5522,0;-1.7569,10.5566,0;-.7569,10.5595,0;2.6227,2.216,0;1.7572,2.7169,0;3.1908,3.3314,0;
Duplicates	CHEMBL5185507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185507_p0.sdf