CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198357 (2541279)

Formula C₃₁H₂₈ClN₃O₅S

MW 590.09

InChIKey MJTXQVLFZPHAOU-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 6.36

logP 7.1958

PSA 126.75

MR 159.548

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.57437

PM7_Total_Energy_ev -6662.74409

PM7_Electronic_Energy_ev -60005.01104

PM7_Dipole_Debye 5.61972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 573.25

PM7_COSMO_Volue_cubic_ang 667.38

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.527829408404215

OPENEYE_Name ~{N}-~{tert}-butyl-2-chloro-6-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxo-naphtho[2,3-b]benzofuran-3-yl]ethynyl]pyridine-4-carboxamide

SMILES C(#Cc1cc(cc(n1)Cl)C(=O)NC(C)(C)C)c2ccc3c4c(oc3c2)C(c5cc(ccc5C4=O)NS(=O)(=O)C)(C)C

Canonical_SMILES Clc1nc(C#Cc2ccc3c(c2)oc2c3C(=O)c3c(C2(C)C)cc(cc3)NS(=O)(=O)C)cc(c1)C(=O)NC(C)(C)C

InChI 1/C31H28ClN3O5S/c1-30(2,3)34-29(37)18-14-19(33-25(32)15-18)9-7-17-8-11-22-24(13-17)40-28-26(22)27(36)21-12-10-20(35-41(6,38)39)16-23(21)31(28,4)5/h8,10-16,35H,1-6H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H28ClN3O5S/c1-30(2,3)34-29(37)18-14-19(33-25(32)15-18)9-7-17-8-11-22-24(13-17)40-28-26(22)27(36)21-12-10-20(35-41(6,38)39)16-23(21)31(28,4)5/h8,10-16,35H,1-6H3,(H,34,37)

AuxInfo 1/1/N:27,28,29,25,26,30,1,3,2,6,4,5,7,8,9,10,11,16,12,18,14,13,17,19,21,15,22,20,23,31,24,41,32,34,33,35,36,37,38,39,40/E:(1,2,3)(4,5)(38,39)/F:m/E:m/CRV:41.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;s1s3d7;s2d8;s4;s5;s13;s8d9;s10d14;s6d10;s7d13;d15;s9;s14s15;s16;s17s20;s24;s24;;;;;s27s28s29;s12d21;s18;s23s31;d22;d23;;;s19s20;s30s33d37d38;s21;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:-2.6025,2.4976,0;-1.735,2.0001,0;-4.3426,2.488,0;-5.2126,2.9916,0;-7.8187,7.4988,0;-7.8232,8.502,0;-3.4732,3.9965,0;-.8675,.4975,0;.8675,.4975,0;-6.0774,8.5076,0;-3.47,2.995,0;-.8675,1.5027,0;-5.2116,3.9947,0;-6.9499,6.9998,0;-6.0818,5.4984,0;;-6.0772,7.5028,0;-6.9496,9.011,0;-4.3398,4.4956,0;-5.2095,5.9983,0;.8675,1.5027,0;-6.9478,5.9984,0;0,-1,0;-5.2072,7.0014,0;-4.8649,7.941,0;-3.4842,6.6953,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;-8.6872,11.7575,0;.866,-2.5,0;0,2.0104,0;-6.9531,10.761,0;.866,-1.5,0;-7.8134,5.4976,0;-.866,-1.5,0;-7.3219,12.1263,0;-8.3184,10.3922,0;-4.3361,5.5076,0;-7.8201,11.2593,0;1.735,2.0001,0;-4.3422,1.988,0;-5.6459,2.7421,0;-8.2509,7.2473,0;-8.2573,8.7502,0;-3.0407,4.2474,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6445,8.7577,0;-5.3347,8.1121,0;-4.3951,7.7698,0;-4.6938,8.4108,0;-3.3967,7.1876,0;-3.5716,6.203,0;-2.9919,6.6079,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;-8.9363,11.324,0;-8.4381,12.191,0;-9.1207,12.0066,0;-6.5206,11.0119,0;1.299,-1.25,0;

Duplicates CHEMBL5198357

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.sdf

Formula	C₃₁H₂₈ClN₃O₅S
MW	590.09
InChIKey	MJTXQVLFZPHAOU-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	6.36
logP	7.1958
PSA	126.75
MR	159.548
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.57437
PM7_Total_Energy_ev	-6662.74409
PM7_Electronic_Energy_ev	-60005.01104
PM7_Dipole_Debye	5.61972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	573.25
PM7_COSMO_Volue_cubic_ang	667.38
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.527829408404215
OPENEYE_Name	~{N}-~{tert}-butyl-2-chloro-6-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxo-naphtho[2,3-b]benzofuran-3-yl]ethynyl]pyridine-4-carboxamide
SMILES	C(#Cc1cc(cc(n1)Cl)C(=O)NC(C)(C)C)c2ccc3c4c(oc3c2)C(c5cc(ccc5C4=O)NS(=O)(=O)C)(C)C
Canonical_SMILES	Clc1nc(C#Cc2ccc3c(c2)oc2c3C(=O)c3c(C2(C)C)cc(cc3)NS(=O)(=O)C)cc(c1)C(=O)NC(C)(C)C
InChI	1/C31H28ClN3O5S/c1-30(2,3)34-29(37)18-14-19(33-25(32)15-18)9-7-17-8-11-22-24(13-17)40-28-26(22)27(36)21-12-10-20(35-41(6,38)39)16-23(21)31(28,4)5/h8,10-16,35H,1-6H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H28ClN3O5S/c1-30(2,3)34-29(37)18-14-19(33-25(32)15-18)9-7-17-8-11-22-24(13-17)40-28-26(22)27(36)21-12-10-20(35-41(6,38)39)16-23(21)31(28,4)5/h8,10-16,35H,1-6H3,(H,34,37)
AuxInfo	1/1/N:27,28,29,25,26,30,1,3,2,6,4,5,7,8,9,10,11,16,12,18,14,13,17,19,21,15,22,20,23,31,24,41,32,34,33,35,36,37,38,39,40/E:(1,2,3)(4,5)(38,39)/F:m/E:m/CRV:41.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;s1s3d7;s2d8;s4;s5;s13;s8d9;s10d14;s6d10;s7d13;d15;s9;s14s15;s16;s17s20;s24;s24;;;;;s27s28s29;s12d21;s18;s23s31;d22;d23;;;s19s20;s30s33d37d38;s21;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:-2.6025,2.4976,0;-1.735,2.0001,0;-4.3426,2.488,0;-5.2126,2.9916,0;-7.8187,7.4988,0;-7.8232,8.502,0;-3.4732,3.9965,0;-.8675,.4975,0;.8675,.4975,0;-6.0774,8.5076,0;-3.47,2.995,0;-.8675,1.5027,0;-5.2116,3.9947,0;-6.9499,6.9998,0;-6.0818,5.4984,0;;-6.0772,7.5028,0;-6.9496,9.011,0;-4.3398,4.4956,0;-5.2095,5.9983,0;.8675,1.5027,0;-6.9478,5.9984,0;0,-1,0;-5.2072,7.0014,0;-4.8649,7.941,0;-3.4842,6.6953,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;-8.6872,11.7575,0;.866,-2.5,0;0,2.0104,0;-6.9531,10.761,0;.866,-1.5,0;-7.8134,5.4976,0;-.866,-1.5,0;-7.3219,12.1263,0;-8.3184,10.3922,0;-4.3361,5.5076,0;-7.8201,11.2593,0;1.735,2.0001,0;-4.3422,1.988,0;-5.6459,2.7421,0;-8.2509,7.2473,0;-8.2573,8.7502,0;-3.0407,4.2474,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6445,8.7577,0;-5.3347,8.1121,0;-4.3951,7.7698,0;-4.6938,8.4108,0;-3.3967,7.1876,0;-3.5716,6.203,0;-2.9919,6.6079,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;-8.9363,11.324,0;-8.4381,12.191,0;-9.1207,12.0066,0;-6.5206,11.0119,0;1.299,-1.25,0;
Duplicates	CHEMBL5198357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198357.sdf