CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186616_p0 (2528472)

Formula C₂₇H₃₁ClN₄O₄S

MW 543.08

InChIKey HVEUPJABNSVJGA-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.62

logP 5.8405

PSA 133.74

MR 146.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.6323

PM7_Total_Energy_ev -6104.16962

PM7_Electronic_Energy_ev -60588.05538

PM7_Dipole_Debye 5.74225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 488.26

PM7_COSMO_Volue_cubic_ang 632.53

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.307776335496755

OPENEYE_Name ~{N}-[7-(2-amino-2-oxo-ethyl)-7-azaspiro[3.5]nonan-2-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(CC5)CC(=O)N)Cl

Canonical_SMILES NC(=O)CN1CCC2(CC1)CC(C2)NC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)cc(cc2)Cl

InChI 1/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/f/h30H,29H2

InChI_3D 1S/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)

AuxInfo 1/1/N:25,26,2,1,17,18,21,22,4,5,6,3,19,20,27,8,9,13,23,11,7,10,16,14,12,15,24,37,30,31,28,29,33,32,34,35,36/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(35,36)/F:m/E:m/CRV:37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;s16;s10s14;s21s22s27;s16;s15s23;d15;d16;;;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s30;s31;/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;10.3801,-2.4709,0;8.5073,.6221,0;7.2787,-.6068,0;7.5412,1.3687,0;6.5357,.363,0;9.2184,-.0889,0;7.9899,-1.3177,0;6.5357,1.3685,0;7.5415,.3631,0;2.286,-4.6656,0;5.5821,-3.5949,0;9.6719,-1.7648,0;2.6938,1.3169,0;8.9637,-1.0588,0;11.3456,-2.2106,0;4.7857,1.3684,0;4.7859,-.3636,0;10.1227,-3.4372,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.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;8.2959,1.0752,0;8.9168,.9089,0;6.9916,-1.0161,0;6.826,-.3946,0;7.5411,1.8687,0;8.0412,1.3688,0;6.5358,-.137,0;6.0357,.363,0;9.5045,.3212,0;9.6723,-.2987,0;8.2007,-1.7712,0;7.5802,-1.6043,0;6.5357,1.8685,0;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;9.3189,-2.1189,0;10.0249,-1.4107,0;2.8483,1.7924,0;11.6997,-2.5636,0;11.4743,-1.7274,0;4.5357,1.8014,0;

Duplicates CHEMBL5186616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.sdf

Formula	C₂₇H₃₁ClN₄O₄S
MW	543.08
InChIKey	HVEUPJABNSVJGA-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.62
logP	5.8405
PSA	133.74
MR	146.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.6323
PM7_Total_Energy_ev	-6104.16962
PM7_Electronic_Energy_ev	-60588.05538
PM7_Dipole_Debye	5.74225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	488.26
PM7_COSMO_Volue_cubic_ang	632.53
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.307776335496755
OPENEYE_Name	~{N}-[7-(2-amino-2-oxo-ethyl)-7-azaspiro[3.5]nonan-2-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(CC5)CC(=O)N)Cl
Canonical_SMILES	NC(=O)CN1CCC2(CC1)CC(C2)NC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)cc(cc2)Cl
InChI	1/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/f/h30H,29H2
InChI_3D	1S/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)
AuxInfo	1/1/N:25,26,2,1,17,18,21,22,4,5,6,3,19,20,27,8,9,13,23,11,7,10,16,14,12,15,24,37,30,31,28,29,33,32,34,35,36/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(35,36)/F:m/E:m/CRV:37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;s16;s10s14;s21s22s27;s16;s15s23;d15;d16;;;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s30;s31;/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;10.3801,-2.4709,0;8.5073,.6221,0;7.2787,-.6068,0;7.5412,1.3687,0;6.5357,.363,0;9.2184,-.0889,0;7.9899,-1.3177,0;6.5357,1.3685,0;7.5415,.3631,0;2.286,-4.6656,0;5.5821,-3.5949,0;9.6719,-1.7648,0;2.6938,1.3169,0;8.9637,-1.0588,0;11.3456,-2.2106,0;4.7857,1.3684,0;4.7859,-.3636,0;10.1227,-3.4372,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.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;8.2959,1.0752,0;8.9168,.9089,0;6.9916,-1.0161,0;6.826,-.3946,0;7.5411,1.8687,0;8.0412,1.3688,0;6.5358,-.137,0;6.0357,.363,0;9.5045,.3212,0;9.6723,-.2987,0;8.2007,-1.7712,0;7.5802,-1.6043,0;6.5357,1.8685,0;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;9.3189,-2.1189,0;10.0249,-1.4107,0;2.8483,1.7924,0;11.6997,-2.5636,0;11.4743,-1.7274,0;4.5357,1.8014,0;
Duplicates	CHEMBL5186616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p0.sdf