CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185705_m2_p7 (2527502)

Formula C₃₀H₃₃ClN₆O₂S

MW 577.14

InChIKey BTGXWIXWLMGPKE-RFGPIQLZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 4.1

PSA 133.26

MR 167.191

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 369.21094

PM7_Total_Energy_ev -6266.07881

PM7_Electronic_Energy_ev -60639.4304

PM7_Dipole_Debye 41.71199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.914

PM7_LUMO_Energy_ev -5.604

PM7_COSMO_Area_square_ang 562.18

PM7_COSMO_Volue_cubic_ang 672.93

PM7_Electron_Affinity_ev 5.604

PM7_Ionization_Energy_ev 11.914

PM7_Energy_Gap_ev 6.31

PM7_Global_Hardness_ev 3.155

PM7_Global_Softness_ev 0.31695721077654515

PM7_Chemical_Potential_ev -8.759

PM7_Electronigativity_ev 8.759

PM7_Back_Donation_Energy_ev -0.78875

PM7_Electrophilicity_ev 12.15849144215531

OPENEYE_Name [4-[6-[[1-[[2-chloro-4-(3-thienyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylammonium

SMILES c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CC[NH+](CC4)Cc5ccc(cc5Cl)c6ccsc6)O)nn2C)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1cscc1

InChI 1/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3/p+2/fC30H33ClN6O2S/h32,36H/q+2

InChI_3D 1S/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3/p+2

AuxInfo 1/1/N:27,4,5,1,2,3,6,7,22,23,24,25,9,8,29,28,10,30,20,14,11,12,15,13,17,16,19,18,21,26,40,36,32,31,33,35,34,37,38,39/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s3d8;s7d10s12;s4d5;s6;;s8d15;s11d16;s16;;s19;;;s22;s23;s22s23;;s15;s14;s26;d19;s16d20;s18s27s31;s20s21s30;s24s25s28;s29;d21;s26;s9s10;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s38;s35;s36;/rC:1.4634,-3.5186,0;3.1135,-2.9825,0;-7.2099,5.6079,0;1.774,-4.4746,0;3.4241,-3.9385,0;-6.341,5.1129,0;-9.8565,5.1968,0;-8.073,4.1027,0;-10.5256,5.9399,0;-9.0476,6.6027,0;2.1348,-2.7774,0;-8.0759,5.1079,0;-8.9427,5.6066,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-5.4691,3.6128,0;3.0649,-5.6405,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;-3.8441,-.7872,0;-10.0307,6.8093,0;-7.2012,2.5975,0;.9745,-3.4139,0;3.4476,-2.6105,0;-7.2113,6.1079,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-5.909,5.3648,0;-9.9598,4.7076,0;-8.5061,3.8527,0;-11.0227,5.8861,0;-8.6765,6.9377,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-5.2216,4.0472,0;-5.7166,3.1783,0;2.5894,-5.795,0;3.5404,-5.486,0;-1.4867,.4233,0;-1.9842,-.4442,0;2.8983,-6.746,0;3.8494,-6.4371,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;3.5284,-7.0671,0;

Duplicates CHEMBL5185705_m2_p7;CHEMBL5221827_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.sdf

Formula	C₃₀H₃₃ClN₆O₂S
MW	577.14
InChIKey	BTGXWIXWLMGPKE-RFGPIQLZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	4.1
PSA	133.26
MR	167.191
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	369.21094
PM7_Total_Energy_ev	-6266.07881
PM7_Electronic_Energy_ev	-60639.4304
PM7_Dipole_Debye	41.71199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.914
PM7_LUMO_Energy_ev	-5.604
PM7_COSMO_Area_square_ang	562.18
PM7_COSMO_Volue_cubic_ang	672.93
PM7_Electron_Affinity_ev	5.604
PM7_Ionization_Energy_ev	11.914
PM7_Energy_Gap_ev	6.31
PM7_Global_Hardness_ev	3.155
PM7_Global_Softness_ev	0.31695721077654515
PM7_Chemical_Potential_ev	-8.759
PM7_Electronigativity_ev	8.759
PM7_Back_Donation_Energy_ev	-0.78875
PM7_Electrophilicity_ev	12.15849144215531
OPENEYE_Name	[4-[6-[[1-[[2-chloro-4-(3-thienyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylammonium
SMILES	c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CC[NH+](CC4)Cc5ccc(cc5Cl)c6ccsc6)O)nn2C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1cscc1
InChI	1/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3/p+2/fC30H33ClN6O2S/h32,36H/q+2
InChI_3D	1S/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3/p+2
AuxInfo	1/1/N:27,4,5,1,2,3,6,7,22,23,24,25,9,8,29,28,10,30,20,14,11,12,15,13,17,16,19,18,21,26,40,36,32,31,33,35,34,37,38,39/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s3d8;s7d10s12;s4d5;s6;;s8d15;s11d16;s16;;s19;;;s22;s23;s22s23;;s15;s14;s26;d19;s16d20;s18s27s31;s20s21s30;s24s25s28;s29;d21;s26;s9s10;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s38;s35;s36;/rC:1.4634,-3.5186,0;3.1135,-2.9825,0;-7.2099,5.6079,0;1.774,-4.4746,0;3.4241,-3.9385,0;-6.341,5.1129,0;-9.8565,5.1968,0;-8.073,4.1027,0;-10.5256,5.9399,0;-9.0476,6.6027,0;2.1348,-2.7774,0;-8.0759,5.1079,0;-8.9427,5.6066,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-5.4691,3.6128,0;3.0649,-5.6405,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;-3.8441,-.7872,0;-10.0307,6.8093,0;-7.2012,2.5975,0;.9745,-3.4139,0;3.4476,-2.6105,0;-7.2113,6.1079,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-5.909,5.3648,0;-9.9598,4.7076,0;-8.5061,3.8527,0;-11.0227,5.8861,0;-8.6765,6.9377,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-5.2216,4.0472,0;-5.7166,3.1783,0;2.5894,-5.795,0;3.5404,-5.486,0;-1.4867,.4233,0;-1.9842,-.4442,0;2.8983,-6.746,0;3.8494,-6.4371,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;3.5284,-7.0671,0;
Duplicates	CHEMBL5185705_m2_p7;CHEMBL5221827_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p7.sdf