CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111884_p0 (12978)

Formula C₂₅H₃₀N₂O₃S

MW 438.58

InChIKey OVLGSRKGTAEWQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 6.4007

PSA 70.78

MR 128.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.8971

PM7_Total_Energy_ev -4909.79065

PM7_Electronic_Energy_ev -44273.45554

PM7_Dipole_Debye 6.37883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 441.76

PM7_COSMO_Volue_cubic_ang 536.84

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.7302725184996173

OPENEYE_Name 2-[(1~{S},2~{S},5~{S})-1-ethyl-5-phenyl-pyrrolidin-2-yl]-5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrole

SMILES c1ccc(cc1)C2CCC(N2CC)c3ccc([nH]3)c4cc(ccc4OC)S(=O)(=O)CC

Canonical_SMILES CCN1[C@@H](CC[C@H]1c1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)c1ccccc1

InChI 1/C25H30N2O3S/c1-4-27-23(18-9-7-6-8-10-18)14-15-24(27)22-13-12-21(26-22)20-17-19(31(28,29)5-2)11-16-25(20)30-3/h6-13,16-17,23-24,26H,4-5,14-15H2,1-3H3

InChI_3D 1S/C25H30N2O3S/c1-4-27-23(18-9-7-6-8-10-18)14-15-24(27)22-13-12-21(26-22)20-17-19(31(28,29)5-2)11-16-25(20)30-3/h6-13,16-17,23-24,26H,4-5,14-15H2,1-3H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,1,2,3,4,5,7,8,9,17,18,6,10,12,14,11,15,16,19,20,13,26,27,28,29,30,31/E:(7,8)(9,10)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d11;s7d10;d8s11;d9;;s17;s12s17;s16s18;;;;s21;s22;s15s16;s19s20s24;;;s13s23;s14s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:7.127,-.8034,0;7.1324,.1967,0;6.2611,-1.3037,0;6.2632,.7015,0;5.3919,-.7989,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;5.3885,.2063,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.468,.1718,0;2.4723,.2796,0;3.8752,1.0851,0;2.2648,1.2595,0;3.3545,3.7474,0;-5.1944,-1.1105,0;-.9305,3.8849,0;3.2453,2.7534,0;-4.4505,-.4422,0;.5008,1.5426,0;3.1362,1.7594,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;7.5594,-1.0545,0;7.5664,.4449,0;6.2606,-1.8037,0;6.2659,1.2015,0;4.959,-1.0491,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.3629,-.317,0;3.9433,.0167,0;1.975,.2281,0;2.4711,-.2203,0;4.1709,1.4883,0;2.0624,1.7167,0;3.8515,3.6928,0;3.4091,4.2444,0;2.8575,3.802,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;3.7423,2.6988,0;2.7483,2.808,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;

Duplicates CHEMBL111884_p0;CHEMBL2367896_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.sdf

Formula	C₂₅H₃₀N₂O₃S
MW	438.58
InChIKey	OVLGSRKGTAEWQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	6.4007
PSA	70.78
MR	128.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.8971
PM7_Total_Energy_ev	-4909.79065
PM7_Electronic_Energy_ev	-44273.45554
PM7_Dipole_Debye	6.37883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	441.76
PM7_COSMO_Volue_cubic_ang	536.84
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.7302725184996173
OPENEYE_Name	2-[(1~{S},2~{S},5~{S})-1-ethyl-5-phenyl-pyrrolidin-2-yl]-5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrole
SMILES	c1ccc(cc1)C2CCC(N2CC)c3ccc([nH]3)c4cc(ccc4OC)S(=O)(=O)CC
Canonical_SMILES	CCN1[C@@H](CC[C@H]1c1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)c1ccccc1
InChI	1/C25H30N2O3S/c1-4-27-23(18-9-7-6-8-10-18)14-15-24(27)22-13-12-21(26-22)20-17-19(31(28,29)5-2)11-16-25(20)30-3/h6-13,16-17,23-24,26H,4-5,14-15H2,1-3H3
InChI_3D	1S/C25H30N2O3S/c1-4-27-23(18-9-7-6-8-10-18)14-15-24(27)22-13-12-21(26-22)20-17-19(31(28,29)5-2)11-16-25(20)30-3/h6-13,16-17,23-24,26H,4-5,14-15H2,1-3H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,1,2,3,4,5,7,8,9,17,18,6,10,12,14,11,15,16,19,20,13,26,27,28,29,30,31/E:(7,8)(9,10)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d11;s7d10;d8s11;d9;;s17;s12s17;s16s18;;;;s21;s22;s15s16;s19s20s24;;;s13s23;s14s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:7.127,-.8034,0;7.1324,.1967,0;6.2611,-1.3037,0;6.2632,.7015,0;5.3919,-.7989,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;5.3885,.2063,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.468,.1718,0;2.4723,.2796,0;3.8752,1.0851,0;2.2648,1.2595,0;3.3545,3.7474,0;-5.1944,-1.1105,0;-.9305,3.8849,0;3.2453,2.7534,0;-4.4505,-.4422,0;.5008,1.5426,0;3.1362,1.7594,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;7.5594,-1.0545,0;7.5664,.4449,0;6.2606,-1.8037,0;6.2659,1.2015,0;4.959,-1.0491,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.3629,-.317,0;3.9433,.0167,0;1.975,.2281,0;2.4711,-.2203,0;4.1709,1.4883,0;2.0624,1.7167,0;3.8515,3.6928,0;3.4091,4.2444,0;2.8575,3.802,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;3.7423,2.6988,0;2.7483,2.808,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;
Duplicates	CHEMBL111884_p0;CHEMBL2367896_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p0.sdf