CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195547_m2_p7 (2538279)

Formula C₃₁H₃₄ClN₇O₂

MW 572.11

InChIKey YGXDPQPYEZSWCM-DVVMODFNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 3.4335

PSA 117.91

MR 167.109

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 374.59389

PM7_Total_Energy_ev -6411.79835

PM7_Electronic_Energy_ev -62400.96843

PM7_Dipole_Debye 44.2884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.11

PM7_LUMO_Energy_ev -5.639

PM7_COSMO_Area_square_ang 564.54

PM7_COSMO_Volue_cubic_ang 674.52

PM7_Electron_Affinity_ev 5.639

PM7_Ionization_Energy_ev 13.11

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -9.3745

PM7_Electronigativity_ev 9.3745

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 11.76298356980324

OPENEYE_Name [4-[6-[[1-[[2-chloro-4-(4-pyridyl)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)c6ccncc6)O)nn2C)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccncc1

InChI 1/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3/p+2/fC31H34ClN7O2/h33,38H/q+2

InChI_3D 1S/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3/p+2

AuxInfo 1/1/N:28,4,5,1,2,3,6,7,8,23,24,10,11,25,26,9,30,29,31,21,15,14,12,13,16,18,17,20,19,22,27,41,38,32,34,33,35,37,36,39,40/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s8;s1d2;s3d9;s7d8s13;s4d5;s6;;s9d16;s12d17;s17;;s20;;;s23;s24;s23s24;;s16;s15;s27;s10d11;d20;s17d21;s19s28s33;s21s22s31;s25s26s29;s30;d22;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s38;s40;s37;s38;/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;-9.8066,5.1028,0;-8.9412,6.6066,0;-8.073,4.1027,0;-10.6778,5.6042,0;-9.8125,7.108,0;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;-10.6852,6.6093,0;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;-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;-9.8051,4.6028,0;-8.5082,6.8566,0;-8.5061,3.8527,0;-11.1097,5.3523,0;-9.8117,7.608,0;-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 CHEMBL5195547_m2_p7;CHEMBL5222257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.sdf

Formula	C₃₁H₃₄ClN₇O₂
MW	572.11
InChIKey	YGXDPQPYEZSWCM-DVVMODFNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	3.4335
PSA	117.91
MR	167.109
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	374.59389
PM7_Total_Energy_ev	-6411.79835
PM7_Electronic_Energy_ev	-62400.96843
PM7_Dipole_Debye	44.2884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.11
PM7_LUMO_Energy_ev	-5.639
PM7_COSMO_Area_square_ang	564.54
PM7_COSMO_Volue_cubic_ang	674.52
PM7_Electron_Affinity_ev	5.639
PM7_Ionization_Energy_ev	13.11
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-9.3745
PM7_Electronigativity_ev	9.3745
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	11.76298356980324
OPENEYE_Name	[4-[6-[[1-[[2-chloro-4-(4-pyridyl)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)c6ccncc6)O)nn2C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccncc1
InChI	1/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3/p+2/fC31H34ClN7O2/h33,38H/q+2
InChI_3D	1S/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3/p+2
AuxInfo	1/1/N:28,4,5,1,2,3,6,7,8,23,24,10,11,25,26,9,30,29,31,21,15,14,12,13,16,18,17,20,19,22,27,41,38,32,34,33,35,37,36,39,40/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s8;s1d2;s3d9;s7d8s13;s4d5;s6;;s9d16;s12d17;s17;;s20;;;s23;s24;s23s24;;s16;s15;s27;s10d11;d20;s17d21;s19s28s33;s21s22s31;s25s26s29;s30;d22;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s38;s40;s37;s38;/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;-9.8066,5.1028,0;-8.9412,6.6066,0;-8.073,4.1027,0;-10.6778,5.6042,0;-9.8125,7.108,0;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;-10.6852,6.6093,0;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;-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;-9.8051,4.6028,0;-8.5082,6.8566,0;-8.5061,3.8527,0;-11.1097,5.3523,0;-9.8117,7.608,0;-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	CHEMBL5195547_m2_p7;CHEMBL5222257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p7.sdf