CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198345 (2541265)

Formula C₂₄H₃₁NO₅S

MW 445.57

InChIKey HSWBOXJMPKMVGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.1947

PSA 92.29

MR 124.686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.18522

PM7_Total_Energy_ev -5205.78278

PM7_Electronic_Energy_ev -47694.99068

PM7_Dipole_Debye 1.85405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 448.84

PM7_COSMO_Volue_cubic_ang 546.44

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.7395591833116653

OPENEYE_Name (3~{R},4~{R})-4-hydroxy-3-isopentyl-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)pyrrolidin-2-one

SMILES c1cc(ccc1C2(C(=O)N(CC2O)Cc3ccc(cc3)OC)CCC(C)C)S(=O)(=O)C

Canonical_SMILES COc1ccc(cc1)CN1C[C@@H]([C@@](C1=O)(CCC(C)C)c1ccc(cc1)S(=O)(=O)C)O

InChI 1/C24H31NO5S/c1-17(2)13-14-24(19-7-11-21(12-8-19)31(4,28)29)22(26)16-25(23(24)27)15-18-5-9-20(30-3)10-6-18/h5-12,17,22,26H,13-16H2,1-4H3

InChI_3D 1S/C24H31NO5S/c1-17(2)13-14-24(19-7-11-21(12-8-19)31(4,28)29)22(26)16-25(23(24)27)15-18-5-9-20(30-3)10-6-18/h5-12,17,22,26H,13-16H2,1-4H3/t22-,24+/m0/s1

AuxInfo 1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,23,22,21,14,24,10,9,11,12,15,13,16,25,29,26,27,28,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s9s13s15;;;;;s10;s16;s22;s17s18s23;s13s14s21;d13;;;s15;s11s19;s12s20d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:.0943,-2.1455,0;-1.6314,-2.3253,0;-1.372,4.0388,0;.363,4.0414,0;-1.3736,5.044,0;.3614,5.0466,0;.1985,-3.1453,0;-1.5272,-3.3251,0;-.8201,-1.7406,0;-.5038,3.5426,0;-.5068,5.553,0;-.6117,-3.7401,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;-4.1432,.3599,0;-4.9155,-.8248,0;-1.3751,7.0517,0;-.4044,-5.7294,0;-.5022,2.5426,0;-1.98,-.2062,0;-2.9585,-.4124,0;-3.937,-.6186,0;-.5007,1.5426,0;-2.2592,1.2604,0;.4866,-4.6311,0;-1.5027,-4.8384,0;1.7112,-.3666,0;-.5084,6.553,0;-.508,-4.7348,0;.4986,-1.8513,0;-2.0877,-2.1209,0;-1.8043,3.7875,0;.796,3.7915,0;-1.8077,5.292,0;.7948,5.296,0;.6557,-3.3477,0;-1.9328,-3.6174,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-3.654,.463,0;-4.2463,.8492,0;-4.6325,.2568,0;-5.0186,-.3355,0;-4.8124,-1.3141,0;-5.4048,-.9279,0;-1.6245,6.6183,0;-1.1258,7.4851,0;-1.8085,7.301,0;.0929,-5.6775,0;-.9017,-5.7812,0;-.3526,-6.2267,0;-1.0022,2.5418,0;-.0022,2.5434,0;-2.0831,.2831,0;-1.8769,-.6955,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.8339,-1.1079,0;2.0463,.0044,0;

Duplicates CHEMBL5198345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.sdf

Formula	C₂₄H₃₁NO₅S
MW	445.57
InChIKey	HSWBOXJMPKMVGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.1947
PSA	92.29
MR	124.686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.18522
PM7_Total_Energy_ev	-5205.78278
PM7_Electronic_Energy_ev	-47694.99068
PM7_Dipole_Debye	1.85405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	448.84
PM7_COSMO_Volue_cubic_ang	546.44
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.7395591833116653
OPENEYE_Name	(3~{R},4~{R})-4-hydroxy-3-isopentyl-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1C2(C(=O)N(CC2O)Cc3ccc(cc3)OC)CCC(C)C)S(=O)(=O)C
Canonical_SMILES	COc1ccc(cc1)CN1C[C@@H]([C@@](C1=O)(CCC(C)C)c1ccc(cc1)S(=O)(=O)C)O
InChI	1/C24H31NO5S/c1-17(2)13-14-24(19-7-11-21(12-8-19)31(4,28)29)22(26)16-25(23(24)27)15-18-5-9-20(30-3)10-6-18/h5-12,17,22,26H,13-16H2,1-4H3
InChI_3D	1S/C24H31NO5S/c1-17(2)13-14-24(19-7-11-21(12-8-19)31(4,28)29)22(26)16-25(23(24)27)15-18-5-9-20(30-3)10-6-18/h5-12,17,22,26H,13-16H2,1-4H3/t22-,24+/m0/s1
AuxInfo	1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,23,22,21,14,24,10,9,11,12,15,13,16,25,29,26,27,28,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s9s13s15;;;;;s10;s16;s22;s17s18s23;s13s14s21;d13;;;s15;s11s19;s12s20d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:.0943,-2.1455,0;-1.6314,-2.3253,0;-1.372,4.0388,0;.363,4.0414,0;-1.3736,5.044,0;.3614,5.0466,0;.1985,-3.1453,0;-1.5272,-3.3251,0;-.8201,-1.7406,0;-.5038,3.5426,0;-.5068,5.553,0;-.6117,-3.7401,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;-4.1432,.3599,0;-4.9155,-.8248,0;-1.3751,7.0517,0;-.4044,-5.7294,0;-.5022,2.5426,0;-1.98,-.2062,0;-2.9585,-.4124,0;-3.937,-.6186,0;-.5007,1.5426,0;-2.2592,1.2604,0;.4866,-4.6311,0;-1.5027,-4.8384,0;1.7112,-.3666,0;-.5084,6.553,0;-.508,-4.7348,0;.4986,-1.8513,0;-2.0877,-2.1209,0;-1.8043,3.7875,0;.796,3.7915,0;-1.8077,5.292,0;.7948,5.296,0;.6557,-3.3477,0;-1.9328,-3.6174,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-3.654,.463,0;-4.2463,.8492,0;-4.6325,.2568,0;-5.0186,-.3355,0;-4.8124,-1.3141,0;-5.4048,-.9279,0;-1.6245,6.6183,0;-1.1258,7.4851,0;-1.8085,7.301,0;.0929,-5.6775,0;-.9017,-5.7812,0;-.3526,-6.2267,0;-1.0022,2.5418,0;-.0022,2.5434,0;-2.0831,.2831,0;-1.8769,-.6955,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.8339,-1.1079,0;2.0463,.0044,0;
Duplicates	CHEMBL5198345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198345.sdf