CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199747 (2542743)

Formula C₂₅H₂₈ClN₃O₅S₂

MW 550.09

InChIKey CLNOKOSPDMDAMF-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.86

logP 6.3052

PSA 133.17

MR 143.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.34534

PM7_Total_Energy_ev -6103.42168

PM7_Electronic_Energy_ev -59205.09447

PM7_Dipole_Debye 9.24179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 467.07

PM7_COSMO_Volue_cubic_ang 617.6

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.391239456908177

OPENEYE_Name 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{S})-6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl]-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(C5)S(=O)(=O)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@@]2(C1)CCN(C2)S(=O)(=O)C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C25H28ClN3O5S2/c1-15-8-16(2)10-19(9-15)36(33,34)23-20-11-17(26)4-5-21(20)28-22(23)24(30)27-18-12-25(13-18)6-7-29(14-25)35(3,31)32/h4-5,8-11,18,28H,6-7,12-14H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H28ClN3O5S2/c1-15-8-16(2)10-19(9-15)36(33,34)23-20-11-17(26)4-5-21(20)28-22(23)24(30)27-18-12-25(13-18)6-7-29(14-25)35(3,31)32/h4-5,8-11,18,28H,6-7,12-14H2,1-3H3,(H,27,30)/t18-,25-

AuxInfo 1/1/N:23,24,25,2,1,16,19,4,5,6,3,17,18,20,8,9,13,21,11,7,10,14,12,15,22,36,28,26,27,29,32,33,30,31,35,34/E:(1,2)(9,10)(12,13)(15,16)(31,32)(33,34)/F:m/E:m/CRV:35.6,36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;s16;;s17s18;s16s17s18s20;s8;s9;;s10s14;s19s20;s15s21;d15;;;;;s11s12d30d31;s25s27d32d33;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;4.2858,.5024,0;5.587,3.9543,0;3.7856,3.1003,0;5.1518,2.7345,0;5.5397,4.9534,0;4.026,4.3809,0;4.2857,2.2344,0;4.6515,3.6005,0;2.286,-4.6656,0;5.5821,-3.5949,0;3.8675,7.0876,0;2.6938,1.3169,0;4.5749,5.2169,0;4.7857,1.3684,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;5.1565,6.506,0;3.2858,5.7985,0;3.0028,-1.2636,0;4.2212,6.1522,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;6.0812,4.0301,0;5.714,3.4707,0;3.3526,2.8503,0;3.5355,3.5333,0;5.5848,2.9846,0;5.4019,2.3015,0;5.6203,5.4468,0;6.0389,4.9247,0;3.6707,4.0292,0;3.639,4.6976,0;3.8527,1.9844,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;3.3998,6.9107,0;4.3351,7.2645,0;3.6906,7.5553,0;2.8483,1.7924,0;5.2857,1.3684,0;

Duplicates CHEMBL5199747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.sdf

Formula	C₂₅H₂₈ClN₃O₅S₂
MW	550.09
InChIKey	CLNOKOSPDMDAMF-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.86
logP	6.3052
PSA	133.17
MR	143.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.34534
PM7_Total_Energy_ev	-6103.42168
PM7_Electronic_Energy_ev	-59205.09447
PM7_Dipole_Debye	9.24179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	467.07
PM7_COSMO_Volue_cubic_ang	617.6
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.391239456908177
OPENEYE_Name	5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{S})-6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(C5)S(=O)(=O)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@@]2(C1)CCN(C2)S(=O)(=O)C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C25H28ClN3O5S2/c1-15-8-16(2)10-19(9-15)36(33,34)23-20-11-17(26)4-5-21(20)28-22(23)24(30)27-18-12-25(13-18)6-7-29(14-25)35(3,31)32/h4-5,8-11,18,28H,6-7,12-14H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H28ClN3O5S2/c1-15-8-16(2)10-19(9-15)36(33,34)23-20-11-17(26)4-5-21(20)28-22(23)24(30)27-18-12-25(13-18)6-7-29(14-25)35(3,31)32/h4-5,8-11,18,28H,6-7,12-14H2,1-3H3,(H,27,30)/t18-,25-
AuxInfo	1/1/N:23,24,25,2,1,16,19,4,5,6,3,17,18,20,8,9,13,21,11,7,10,14,12,15,22,36,28,26,27,29,32,33,30,31,35,34/E:(1,2)(9,10)(12,13)(15,16)(31,32)(33,34)/F:m/E:m/CRV:35.6,36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;s16;;s17s18;s16s17s18s20;s8;s9;;s10s14;s19s20;s15s21;d15;;;;;s11s12d30d31;s25s27d32d33;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;4.2858,.5024,0;5.587,3.9543,0;3.7856,3.1003,0;5.1518,2.7345,0;5.5397,4.9534,0;4.026,4.3809,0;4.2857,2.2344,0;4.6515,3.6005,0;2.286,-4.6656,0;5.5821,-3.5949,0;3.8675,7.0876,0;2.6938,1.3169,0;4.5749,5.2169,0;4.7857,1.3684,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;5.1565,6.506,0;3.2858,5.7985,0;3.0028,-1.2636,0;4.2212,6.1522,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;6.0812,4.0301,0;5.714,3.4707,0;3.3526,2.8503,0;3.5355,3.5333,0;5.5848,2.9846,0;5.4019,2.3015,0;5.6203,5.4468,0;6.0389,4.9247,0;3.6707,4.0292,0;3.639,4.6976,0;3.8527,1.9844,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;3.3998,6.9107,0;4.3351,7.2645,0;3.6906,7.5553,0;2.8483,1.7924,0;5.2857,1.3684,0;
Duplicates	CHEMBL5199747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199747.sdf