CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111884_p7 (12979)

Formula C₂₅H₃₁N₂O₃S

MW 439.59

InChIKey OVLGSRKGTAEWQF-CBCGRCIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 6.6149

PSA 71.98

MR 129.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.23905

PM7_Total_Energy_ev -4917.35823

PM7_Electronic_Energy_ev -44323.48455

PM7_Dipole_Debye 19.21401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.328

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 454.01

PM7_COSMO_Volue_cubic_ang 537.49

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 11.328

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -7.446

PM7_Electronigativity_ev 7.446

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 7.141024729520866

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

SMILES c1ccc(cc1)C2CCC([NH+]2CC)c3ccc([nH]3)c4cc(ccc4OC)S(=O)(=O)CC

Canonical_SMILES COc1ccc(cc1c1ccc([nH]1)[C@@H]1CC[C@H]([N@@H+]1CC)c1ccccc1)S(=O)(=O)CC

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/p+1/fC25H31N2O3S/h27H/q+1

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/p+1/t23-,24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.8214,5.8812,0;3.8274,5.9904,0;5.2291,4.968,0;3.235,5.1783,0;4.6368,4.1559,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.6367,4.2569,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.4715,2.3432,0;3.2609,1.3641,0;2.6055,2.8431,0;2.2648,1.2595,0;.69,3.8015,0;-5.1944,-1.1105,0;-.9305,3.8849,0;1.2741,2.9898,0;-4.4505,-.4422,0;.5008,1.5426,0;1.8581,2.1781,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;5.1161,6.2851,0;3.6256,6.4479,0;5.7264,4.9155,0;2.738,5.233,0;4.8407,3.6993,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.9468,2.188,0;3.6752,2.7998,0;3.2604,.8641,0;3.7581,1.311,0;2.2352,3.1791,0;2.3684,.7703,0;1.0959,4.0935,0;.2842,3.5095,0;.398,4.2074,0;-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;1.6799,3.2818,0;.8682,2.6978,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;1.4242,1.9295,0;

Duplicates CHEMBL111884_p7;CHEMBL2367896_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.sdf

Formula	C₂₅H₃₁N₂O₃S
MW	439.59
InChIKey	OVLGSRKGTAEWQF-CBCGRCIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	6.6149
PSA	71.98
MR	129.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.23905
PM7_Total_Energy_ev	-4917.35823
PM7_Electronic_Energy_ev	-44323.48455
PM7_Dipole_Debye	19.21401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.328
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	454.01
PM7_COSMO_Volue_cubic_ang	537.49
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	11.328
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-7.446
PM7_Electronigativity_ev	7.446
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	7.141024729520866
OPENEYE_Name	2-[(1~{S},2~{S},5~{S})-1-ethyl-5-phenyl-pyrrolidin-1-ium-2-yl]-5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrole
SMILES	c1ccc(cc1)C2CCC([NH+]2CC)c3ccc([nH]3)c4cc(ccc4OC)S(=O)(=O)CC
Canonical_SMILES	COc1ccc(cc1c1ccc([nH]1)[C@@H]1CC[C@H]([N@@H+]1CC)c1ccccc1)S(=O)(=O)CC
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/p+1/fC25H31N2O3S/h27H/q+1
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/p+1/t23-,24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.8214,5.8812,0;3.8274,5.9904,0;5.2291,4.968,0;3.235,5.1783,0;4.6368,4.1559,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.6367,4.2569,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;3.4715,2.3432,0;3.2609,1.3641,0;2.6055,2.8431,0;2.2648,1.2595,0;.69,3.8015,0;-5.1944,-1.1105,0;-.9305,3.8849,0;1.2741,2.9898,0;-4.4505,-.4422,0;.5008,1.5426,0;1.8581,2.1781,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;5.1161,6.2851,0;3.6256,6.4479,0;5.7264,4.9155,0;2.738,5.233,0;4.8407,3.6993,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;3.9468,2.188,0;3.6752,2.7998,0;3.2604,.8641,0;3.7581,1.311,0;2.2352,3.1791,0;2.3684,.7703,0;1.0959,4.0935,0;.2842,3.5095,0;.398,4.2074,0;-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;1.6799,3.2818,0;.8682,2.6978,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;1.4242,1.9295,0;
Duplicates	CHEMBL111884_p7;CHEMBL2367896_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111884_p7.sdf