CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190847_m2_p7 (2533105)

Formula C₃₁H₃₇ClN₆O₂

MW 561.13

InChIKey LZNMYOLNAADOCV-KIMLIVTINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 82

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 3.85

logP 3.9388

PSA 105.02

MR 166.276

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 342.42632

PM7_Total_Energy_ev -6266.56969

PM7_Electronic_Energy_ev -61466.83575

PM7_Dipole_Debye 39.83819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.46

PM7_LUMO_Energy_ev -5.647

PM7_COSMO_Area_square_ang 561.78

PM7_COSMO_Volue_cubic_ang 667.93

PM7_Electron_Affinity_ev 5.647

PM7_Ionization_Energy_ev 12.46

PM7_Energy_Gap_ev 6.813

PM7_Global_Hardness_ev 3.4065

PM7_Global_Softness_ev 0.2935564362248642

PM7_Chemical_Potential_ev -9.0535

PM7_Electronigativity_ev 9.0535

PM7_Back_Donation_Energy_ev -0.851625

PM7_Electrophilicity_ev 12.030803207104066

OPENEYE_Name [4-[6-[[1-[[2-chloro-4-(cyclopenten-1-yl)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)C6=CCCC6)O)nn2C)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)C1=CCCC1

InChI 1/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3/p+2/fC31H37ClN6O2/h33,37H/q+2

InChI_3D 1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3/p+2

AuxInfo 1/1/N:28,20,22,16,21,4,5,1,2,3,6,23,24,25,26,7,30,29,31,17,10,18,8,9,11,13,12,15,14,19,27,40,37,33,32,34,36,35,38,39/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;s7d11;s8d12;s12;;;s9d16;s15;s16;s18;s20s21;;;s23;s24;s23s24;;s11;s10;s27;d15;s12d17;s14s28s32;s17s19s31;s25s26s29;s30;d19;s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s37;s39;s36;s37;/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;-8.073,4.1027,0;2.1348,-2.7774,0;-8.0759,5.1079,0;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;-9.0501,6.6022,0;-.868,-1.5137,0;-8.9427,5.6066,0;;-10.03,6.81,0;-9.8562,5.1998,0;-10.5301,5.9389,0;-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;-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;-8.5061,3.8527,0;-8.6791,6.9374,0;-1.3007,-1.7643,0;-10.4871,7.0126,0;-9.876,7.2857,0;-9.6053,4.7673,0;-10.2595,4.9042,0;-10.8628,5.5657,0;-10.9357,6.2313,0;-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 CHEMBL5190847_m2_p7;CHEMBL5221915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.sdf

Formula	C₃₁H₃₇ClN₆O₂
MW	561.13
InChIKey	LZNMYOLNAADOCV-KIMLIVTINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	82
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	3.85
logP	3.9388
PSA	105.02
MR	166.276
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	342.42632
PM7_Total_Energy_ev	-6266.56969
PM7_Electronic_Energy_ev	-61466.83575
PM7_Dipole_Debye	39.83819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.46
PM7_LUMO_Energy_ev	-5.647
PM7_COSMO_Area_square_ang	561.78
PM7_COSMO_Volue_cubic_ang	667.93
PM7_Electron_Affinity_ev	5.647
PM7_Ionization_Energy_ev	12.46
PM7_Energy_Gap_ev	6.813
PM7_Global_Hardness_ev	3.4065
PM7_Global_Softness_ev	0.2935564362248642
PM7_Chemical_Potential_ev	-9.0535
PM7_Electronigativity_ev	9.0535
PM7_Back_Donation_Energy_ev	-0.851625
PM7_Electrophilicity_ev	12.030803207104066
OPENEYE_Name	[4-[6-[[1-[[2-chloro-4-(cyclopenten-1-yl)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)C6=CCCC6)O)nn2C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)C1=CCCC1
InChI	1/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3/p+2/fC31H37ClN6O2/h33,37H/q+2
InChI_3D	1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3/p+2
AuxInfo	1/1/N:28,20,22,16,21,4,5,1,2,3,6,23,24,25,26,7,30,29,31,17,10,18,8,9,11,13,12,15,14,19,27,40,37,33,32,34,36,35,38,39/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;s7d11;s8d12;s12;;;s9d16;s15;s16;s18;s20s21;;;s23;s24;s23s24;;s11;s10;s27;d15;s12d17;s14s28s32;s17s19s31;s25s26s29;s30;d19;s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s37;s39;s36;s37;/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;-8.073,4.1027,0;2.1348,-2.7774,0;-8.0759,5.1079,0;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;-9.0501,6.6022,0;-.868,-1.5137,0;-8.9427,5.6066,0;;-10.03,6.81,0;-9.8562,5.1998,0;-10.5301,5.9389,0;-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;-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;-8.5061,3.8527,0;-8.6791,6.9374,0;-1.3007,-1.7643,0;-10.4871,7.0126,0;-9.876,7.2857,0;-9.6053,4.7673,0;-10.2595,4.9042,0;-10.8628,5.5657,0;-10.9357,6.2313,0;-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	CHEMBL5190847_m2_p7;CHEMBL5221915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p7.sdf