CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188392_m2_p7 (2530368)

Formula C₂₉H₃₂ClN₇O₃

MW 562.07

InChIKey PJYFQJQVMDSDST-HROLXXMRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.73

logP 3.0265

PSA 131.05

MR 159.375

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.52295

PM7_Total_Energy_ev -6433.75008

PM7_Electronic_Energy_ev -61093.45424

PM7_Dipole_Debye 41.70145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.833

PM7_LUMO_Energy_ev -5.639

PM7_COSMO_Area_square_ang 547.37

PM7_COSMO_Volue_cubic_ang 651.77

PM7_Electron_Affinity_ev 5.639

PM7_Ionization_Energy_ev 12.833

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -9.236

PM7_Electronigativity_ev 9.236

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 11.857616902974701

OPENEYE_Name [4-[6-[[1-[(2-chloro-4-oxazol-5-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)c6cnco6)O)nn2C)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1cnco1

InChI 1/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3/p+2/fC29H32ClN7O3/h31,36H/q+2

InChI_3D 1S/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3/p+2

AuxInfo 1/1/N:26,4,5,1,2,3,6,21,22,23,24,7,28,8,27,29,19,9,12,10,11,13,15,17,14,18,16,20,25,40,36,30,32,31,33,35,34,37,39,38/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;s4d5;s6;;s7d13;s10d14;d8s11;s14;;s18;;;s21;s22;s21s22;;s13;s12;s25;s8d9;d18;s14d19;s16s26s31;s19s20s29;s23s24s27;s28;d20;s9s17;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s39;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;-8.073,4.1027,0;-9.0456,6.6013,0;-10.5273,5.9417,0;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;-8.9427,5.6066,0;.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;-10.0254,6.8085,0;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;-9.8546,5.1957,0;-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;-8.674,6.9358,0;-11.0245,5.8895,0;-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 CHEMBL5188392_m2_p7;CHEMBL5221790_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.sdf

Formula	C₂₉H₃₂ClN₇O₃
MW	562.07
InChIKey	PJYFQJQVMDSDST-HROLXXMRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.73
logP	3.0265
PSA	131.05
MR	159.375
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.52295
PM7_Total_Energy_ev	-6433.75008
PM7_Electronic_Energy_ev	-61093.45424
PM7_Dipole_Debye	41.70145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.833
PM7_LUMO_Energy_ev	-5.639
PM7_COSMO_Area_square_ang	547.37
PM7_COSMO_Volue_cubic_ang	651.77
PM7_Electron_Affinity_ev	5.639
PM7_Ionization_Energy_ev	12.833
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-9.236
PM7_Electronigativity_ev	9.236
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	11.857616902974701
OPENEYE_Name	[4-[6-[[1-[(2-chloro-4-oxazol-5-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)c6cnco6)O)nn2C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1cnco1
InChI	1/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3/p+2/fC29H32ClN7O3/h31,36H/q+2
InChI_3D	1S/C29H30ClN7O3/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3/p+2
AuxInfo	1/1/N:26,4,5,1,2,3,6,21,22,23,24,7,28,8,27,29,19,9,12,10,11,13,15,17,14,18,16,20,25,40,36,30,32,31,33,35,34,37,39,38/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;s4d5;s6;;s7d13;s10d14;d8s11;s14;;s18;;;s21;s22;s21s22;;s13;s12;s25;s8d9;d18;s14d19;s16s26s31;s19s20s29;s23s24s27;s28;d20;s9s17;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s39;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;-8.073,4.1027,0;-9.0456,6.6013,0;-10.5273,5.9417,0;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;-8.9427,5.6066,0;.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;-10.0254,6.8085,0;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;-9.8546,5.1957,0;-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;-8.674,6.9358,0;-11.0245,5.8895,0;-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	CHEMBL5188392_m2_p7;CHEMBL5221790_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188392_m2_p7.sdf