CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190193 (2532368)

Formula C₂₈H₃₂ClN₃O₅S

MW 558.09

InChIKey KUNCQVNBAWBYEV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 6.8098

PSA 116.95

MR 150.28

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.45042

PM7_Total_Energy_ev -6349.36974

PM7_Electronic_Energy_ev -62550.62966

PM7_Dipole_Debye 8.61514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 521.5

PM7_COSMO_Volue_cubic_ang 652.64

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.4540865490967185

OPENEYE_Name ~{tert}-butyl 6-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

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

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

InChI 1/C28H32ClN3O5S/c1-16-8-17(2)10-20(9-16)38(35,36)24-21-11-18(29)6-7-22(21)31-23(24)25(33)30-19-12-28(13-19)14-32(15-28)26(34)37-27(3,4)5/h6-11,19,31H,12-15H2,1-5H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H32ClN3O5S/c1-16-8-17(2)10-20(9-16)38(35,36)24-21-11-18(29)6-7-22(21)31-23(24)25(33)30-19-12-28(13-19)14-32(15-28)26(34)37-27(3,4)5/h6-11,19,31H,12-15H2,1-5H3,(H,30,33)

AuxInfo 1/1/N:23,24,25,26,27,2,1,4,5,6,3,17,18,19,20,8,9,13,21,11,7,10,14,12,15,16,28,22,38,31,29,30,32,33,34,35,36,37/E:(1,2)(3,4,5)(9,10)(12,13)(14,15)(16,17)(35,36)/F:m/E:m/CRV:38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17s18;s17s18s19s20;s8;s9;;;;s25s26s27;s10s14;s16s19s20;s15s21;d15;d16;;;s16s28;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;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;9.243,-1.3384,0;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;10.3985,-3.7185,0;10.3985,-2.3043,0;8.9843,-3.7186,0;9.6914,-3.0114,0;2.6938,1.3169,0;8.5359,-.6314,0;4.7857,1.3684,0;4.7859,-.3636,0;10.2089,-1.0796,0;3.9538,-.9546,0;2.0517,-1.5725,0;8.9842,-2.3044,0;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;10.045,-4.0721,0;10.7521,-3.3649,0;10.7521,-4.072,0;10.752,-2.6578,0;10.0449,-1.9508,0;10.752,-1.9507,0;8.6308,-3.3651,0;9.3379,-4.0721,0;8.6308,-4.0722,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5190193

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.sdf

Formula	C₂₈H₃₂ClN₃O₅S
MW	558.09
InChIKey	KUNCQVNBAWBYEV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	6.8098
PSA	116.95
MR	150.28
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.45042
PM7_Total_Energy_ev	-6349.36974
PM7_Electronic_Energy_ev	-62550.62966
PM7_Dipole_Debye	8.61514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	521.5
PM7_COSMO_Volue_cubic_ang	652.64
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.4540865490967185
OPENEYE_Name	~{tert}-butyl 6-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carbonyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CN(C5)C(=O)OC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CN(C2)C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C28H32ClN3O5S/c1-16-8-17(2)10-20(9-16)38(35,36)24-21-11-18(29)6-7-22(21)31-23(24)25(33)30-19-12-28(13-19)14-32(15-28)26(34)37-27(3,4)5/h6-11,19,31H,12-15H2,1-5H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H32ClN3O5S/c1-16-8-17(2)10-20(9-16)38(35,36)24-21-11-18(29)6-7-22(21)31-23(24)25(33)30-19-12-28(13-19)14-32(15-28)26(34)37-27(3,4)5/h6-11,19,31H,12-15H2,1-5H3,(H,30,33)
AuxInfo	1/1/N:23,24,25,26,27,2,1,4,5,6,3,17,18,19,20,8,9,13,21,11,7,10,14,12,15,16,28,22,38,31,29,30,32,33,34,35,36,37/E:(1,2)(3,4,5)(9,10)(12,13)(14,15)(16,17)(35,36)/F:m/E:m/CRV:38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17s18;s17s18s19s20;s8;s9;;;;s25s26s27;s10s14;s16s19s20;s15s21;d15;d16;;;s16s28;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;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;9.243,-1.3384,0;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;10.3985,-3.7185,0;10.3985,-2.3043,0;8.9843,-3.7186,0;9.6914,-3.0114,0;2.6938,1.3169,0;8.5359,-.6314,0;4.7857,1.3684,0;4.7859,-.3636,0;10.2089,-1.0796,0;3.9538,-.9546,0;2.0517,-1.5725,0;8.9842,-2.3044,0;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;10.045,-4.0721,0;10.7521,-3.3649,0;10.7521,-4.072,0;10.752,-2.6578,0;10.0449,-1.9508,0;10.752,-1.9507,0;8.6308,-3.3651,0;9.3379,-4.0721,0;8.6308,-4.0722,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5190193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190193.sdf