CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199217_p0 (2542171)

Formula C₂₈H₃₁ClN₆O₄S

MW 583.1

InChIKey PSAZYYSKRFIKHE-UHBIVWOUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

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 3.74

logP 4.8868

PSA 141.33

MR 156.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.0815

PM7_Total_Energy_ev -6598.39029

PM7_Electronic_Energy_ev -71671.10955

PM7_Dipole_Debye 7.28541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 471.44

PM7_COSMO_Volue_cubic_ang 666.69

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.3509441147378833

OPENEYE_Name 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{R})-6-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-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)Cc6n[nH]c(=O)n6C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)CCN(C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/f/h30,33H

InChI_3D 1S/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/t19-,28+

AuxInfo 1/1/N:25,26,27,2,1,18,21,4,5,6,3,19,20,28,22,8,9,13,23,11,7,10,15,14,12,17,16,24,40,34,30,29,31,32,33,36,35,37,38,39/E:(1,2)(9,10)(12,13)(16,17)(38,39)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;s18;;s19s20;s18s19s20s22;s8;s9;;s15;d15;s10s14;s16s29;s15s16s27;s21s22s28;s17s23;d16;d17;;;s11s12d37d38;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s34;/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;10.9478,-.6959,0;12.3852,-1.4381,0;4.2858,.5024,0;7.3746,-.6184,0;7.5357,1.3687,0;6.5358,.3684,0;8.2634,-1.077,0;8.5245,.5201,0;6.5357,1.3685,0;7.5359,.3687,0;2.286,-4.6656,0;5.5821,-3.5949,0;10.9387,-2.4798,0;9.9609,-.5345,0;11.6587,.0097,0;2.6938,1.3169,0;12.5512,-.4516,0;11.397,-1.591,0;8.974,-.3732,0;4.7857,1.3684,0;13.0876,-2.1498,0;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;7.1931,-1.0843,0;6.8923,-.4866,0;7.5357,1.8687,0;8.0357,1.3687,0;6.5359,-.1316,0;6.0358,.3683,0;8.6505,-1.3935,0;7.989,-1.4949,0;8.3976,1.0038,0;8.9922,.697,0;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;10.4943,-2.2506,0;11.3831,-2.7089,0;10.7095,-2.9242,0;10.0416,-.0411,0;9.8803,-1.028,0;2.8483,1.7924,0;12.9984,-.228,0;4.5357,1.8014,0;

Duplicates CHEMBL5199217_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.sdf

Formula	C₂₈H₃₁ClN₆O₄S
MW	583.1
InChIKey	PSAZYYSKRFIKHE-UHBIVWOUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
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	3.74
logP	4.8868
PSA	141.33
MR	156.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.0815
PM7_Total_Energy_ev	-6598.39029
PM7_Electronic_Energy_ev	-71671.10955
PM7_Dipole_Debye	7.28541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	471.44
PM7_COSMO_Volue_cubic_ang	666.69
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.3509441147378833
OPENEYE_Name	5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{R})-6-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-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)Cc6n[nH]c(=O)n6C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)CCN(C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/f/h30,33H
InChI_3D	1S/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/t19-,28+
AuxInfo	1/1/N:25,26,27,2,1,18,21,4,5,6,3,19,20,28,22,8,9,13,23,11,7,10,15,14,12,17,16,24,40,34,30,29,31,32,33,36,35,37,38,39/E:(1,2)(9,10)(12,13)(16,17)(38,39)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;s18;;s19s20;s18s19s20s22;s8;s9;;s15;d15;s10s14;s16s29;s15s16s27;s21s22s28;s17s23;d16;d17;;;s11s12d37d38;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s34;/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;10.9478,-.6959,0;12.3852,-1.4381,0;4.2858,.5024,0;7.3746,-.6184,0;7.5357,1.3687,0;6.5358,.3684,0;8.2634,-1.077,0;8.5245,.5201,0;6.5357,1.3685,0;7.5359,.3687,0;2.286,-4.6656,0;5.5821,-3.5949,0;10.9387,-2.4798,0;9.9609,-.5345,0;11.6587,.0097,0;2.6938,1.3169,0;12.5512,-.4516,0;11.397,-1.591,0;8.974,-.3732,0;4.7857,1.3684,0;13.0876,-2.1498,0;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;7.1931,-1.0843,0;6.8923,-.4866,0;7.5357,1.8687,0;8.0357,1.3687,0;6.5359,-.1316,0;6.0358,.3683,0;8.6505,-1.3935,0;7.989,-1.4949,0;8.3976,1.0038,0;8.9922,.697,0;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;10.4943,-2.2506,0;11.3831,-2.7089,0;10.7095,-2.9242,0;10.0416,-.0411,0;9.8803,-1.028,0;2.8483,1.7924,0;12.9984,-.228,0;4.5357,1.8014,0;
Duplicates	CHEMBL5199217_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p0.sdf