CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195567 (2538296)

Formula C₂₂H₂₅NO₃S₂

MW 415.56

InChIKey QGSXSICJBHJXJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 5.205

PSA 92.98

MR 117.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.14875

PM7_Total_Energy_ev -4464.71236

PM7_Electronic_Energy_ev -37634.48481

PM7_Dipole_Debye 9.79414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 410.85

PM7_COSMO_Volue_cubic_ang 500.55

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.6124176913425345

OPENEYE_Name 2-[2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-pyrrol-3-yl]ethylsulfanyl]ethanol

SMILES c1ccc(cc1)n2c(cc(c2C)CCSCCO)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES OCCSCCc1cc(n(c1C)c1ccccc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C22H25NO3S2/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3

InChI_3D 1S/C22H25NO3S2/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,6,7,4,5,8,9,19,20,21,22,10,16,11,12,13,14,15,23,26,24,25,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s10;d6s7;s8d9;d10s11;d12;s16;;s12;;s19;s20;s13s15s16;;;s20;s21s22;s14s18d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;-2.712,.8203,0;-2.1766,2.4706,0;1.366,3.0516,0;-.369,3.049,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.7857,2.7296,0;1.5883,-.8097,0;3.9355,-4.0486,0;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.5224,-4.8584,0;2.7619,-2.4292,0;-4.8345,2.421,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;-2.6072,.3314,0;-1.8046,2.8048,0;1.8001,2.8036,0;-.8024,2.7996,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-5.94,2.254,0;-5.6314,3.2052,0;-6.2613,2.8839,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9439,-3.5323,0;3.7536,-2.9455,0;5.0197,-4.8067,0;

Duplicates CHEMBL5195567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.sdf

Formula	C₂₂H₂₅NO₃S₂
MW	415.56
InChIKey	QGSXSICJBHJXJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	5.205
PSA	92.98
MR	117.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.14875
PM7_Total_Energy_ev	-4464.71236
PM7_Electronic_Energy_ev	-37634.48481
PM7_Dipole_Debye	9.79414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	410.85
PM7_COSMO_Volue_cubic_ang	500.55
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.6124176913425345
OPENEYE_Name	2-[2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-pyrrol-3-yl]ethylsulfanyl]ethanol
SMILES	c1ccc(cc1)n2c(cc(c2C)CCSCCO)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	OCCSCCc1cc(n(c1C)c1ccccc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C22H25NO3S2/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3
InChI_3D	1S/C22H25NO3S2/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,6,7,4,5,8,9,19,20,21,22,10,16,11,12,13,14,15,23,26,24,25,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s10;d6s7;s8d9;d10s11;d12;s16;;s12;;s19;s20;s13s15s16;;;s20;s21s22;s14s18d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;-2.712,.8203,0;-2.1766,2.4706,0;1.366,3.0516,0;-.369,3.049,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.7857,2.7296,0;1.5883,-.8097,0;3.9355,-4.0486,0;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.5224,-4.8584,0;2.7619,-2.4292,0;-4.8345,2.421,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;-2.6072,.3314,0;-1.8046,2.8048,0;1.8001,2.8036,0;-.8024,2.7996,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-5.94,2.254,0;-5.6314,3.2052,0;-6.2613,2.8839,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9439,-3.5323,0;3.7536,-2.9455,0;5.0197,-4.8067,0;
Duplicates	CHEMBL5195567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195567.sdf