CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190166_p0 (2532337)

Formula C₂₇H₂₉ClN₆O₄S

MW 569.08

InChIKey VCRHKHACTHUMMV-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 4.4967

PSA 141.33

MR 151.495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.04652

PM7_Total_Energy_ev -6447.69013

PM7_Electronic_Energy_ev -62848.59729

PM7_Dipole_Debye 3.54972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 522.03

PM7_COSMO_Volue_cubic_ang 647.9

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.444439187484229

OPENEYE_Name 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[2-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CN(C5)Cc6n[nH]c(=O)n6C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CN(C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/f/h29,32H

InChI_3D 1S/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)

AuxInfo 1/1/N:24,25,26,2,1,4,5,6,3,18,19,27,20,21,8,9,13,22,11,7,10,15,14,12,17,16,23,39,33,29,28,30,31,32,35,34,36,37,38/E:(1,2)(7,8)(10,11)(13,14)(15,16)(37,38)/F:m/E:m/CRV:39.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;;s18s19;s18s19s20s21;s8;s9;;s15;d15;s10s14;s16s28;s15s16s26;s20s21s27;s17s22;d16;d17;;;s11s12d36d37;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s33;/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;9.9502,-2.0455,0;11.3919,-2.7791,0;4.2858,.5024,0;6.5358,.3684,0;7.5357,1.3686,0;7.5359,-.6314,0;8.5358,.3687,0;6.5357,1.3685,0;7.5358,.3686,0;2.286,-4.6656,0;5.5821,-3.5949,0;11.3932,-.9966,0;9.243,-1.3384,0;9.7923,-3.0346,0;2.6938,1.3169,0;10.6878,-3.4898,0;10.9391,-1.8876,0;8.5359,-.6314,0;4.7857,1.3684,0;12.3798,-2.9339,0;4.7859,-.3636,0;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;6.5359,-.1316,0;6.0358,.3684,0;7.5356,1.8686,0;8.0357,1.3686,0;7.536,-1.1314,0;7.0359,-.6315,0;8.5357,.8687,0;9.0358,.3687,0;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;10.9477,-.7696,0;11.8387,-1.2236,0;11.6202,-.5511,0;8.8895,-1.692,0;9.5965,-.9849,0;2.8483,1.7924,0;10.7674,-3.9835,0;4.5357,1.8014,0;

Duplicates CHEMBL5190166_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.sdf

Formula	C₂₇H₂₉ClN₆O₄S
MW	569.08
InChIKey	VCRHKHACTHUMMV-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	4.4967
PSA	141.33
MR	151.495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.04652
PM7_Total_Energy_ev	-6447.69013
PM7_Electronic_Energy_ev	-62848.59729
PM7_Dipole_Debye	3.54972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	522.03
PM7_COSMO_Volue_cubic_ang	647.9
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.444439187484229
OPENEYE_Name	5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[2-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CN(C5)Cc6n[nH]c(=O)n6C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CN(C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/f/h29,32H
InChI_3D	1S/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)
AuxInfo	1/1/N:24,25,26,2,1,4,5,6,3,18,19,27,20,21,8,9,13,22,11,7,10,15,14,12,17,16,23,39,33,29,28,30,31,32,35,34,36,37,38/E:(1,2)(7,8)(10,11)(13,14)(15,16)(37,38)/F:m/E:m/CRV:39.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;;s18s19;s18s19s20s21;s8;s9;;s15;d15;s10s14;s16s28;s15s16s26;s20s21s27;s17s22;d16;d17;;;s11s12d36d37;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s33;/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;9.9502,-2.0455,0;11.3919,-2.7791,0;4.2858,.5024,0;6.5358,.3684,0;7.5357,1.3686,0;7.5359,-.6314,0;8.5358,.3687,0;6.5357,1.3685,0;7.5358,.3686,0;2.286,-4.6656,0;5.5821,-3.5949,0;11.3932,-.9966,0;9.243,-1.3384,0;9.7923,-3.0346,0;2.6938,1.3169,0;10.6878,-3.4898,0;10.9391,-1.8876,0;8.5359,-.6314,0;4.7857,1.3684,0;12.3798,-2.9339,0;4.7859,-.3636,0;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;6.5359,-.1316,0;6.0358,.3684,0;7.5356,1.8686,0;8.0357,1.3686,0;7.536,-1.1314,0;7.0359,-.6315,0;8.5357,.8687,0;9.0358,.3687,0;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;10.9477,-.7696,0;11.8387,-1.2236,0;11.6202,-.5511,0;8.8895,-1.692,0;9.5965,-.9849,0;2.8483,1.7924,0;10.7674,-3.9835,0;4.5357,1.8014,0;
Duplicates	CHEMBL5190166_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p0.sdf