CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189709_p7_t0 (2531818)

Formula C₁₇H₂₀ClN₆O

MW 359.84

InChIKey IBPJPHANUWPWPW-BCDVEQRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 1.6324

PSA 105.31

MR 103.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.73581

PM7_Total_Energy_ev -4029.93191

PM7_Electronic_Energy_ev -32466.86556

PM7_Dipole_Debye 31.17569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 349.7

PM7_COSMO_Volue_cubic_ang 407.31

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.4145

PM7_Electronigativity_ev 7.4145

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 7.606864570361146

OPENEYE_Name [1-[3-(2-chlorophenyl)-4-oxo-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc(c(c1)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)[NH3+])[nH]n2)Cl

Canonical_SMILES Clc1ccccc1c1n[nH]c2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H19ClN6O/c1-17(19)6-8-24(9-7-17)16-20-14-12(15(25)21-16)13(22-23-14)10-4-2-3-5-11(10)18/h2-5H,6-9,19H2,1H3,(H2,20,21,22,23,25)/p+1/fC17H20ClN6O/h19,21,23H/q+1

InChI_3D 1S/C17H19ClN6O/c1-17(19)6-8-24(9-7-17)16-20-14-12(15(25)21-16)13(22-23-14)10-4-2-3-5-11(10)18/h2-5H,6-9,19H2,1H3,(H2,20,21,22,23,25)/p+1

AuxInfo 1/1/N:17,1,2,3,4,12,13,14,15,5,7,6,8,9,10,11,16,25,23,19,21,18,20,22,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;s6;;;;s12;s13;s12s13;s16;d8;s9d11;s9s18;s10s11;s11s14s15;s16;d10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s20;s21;s23;s23;s23;/rC:1.7691,2.4503,0;2.746,2.6639,0;1.4601,1.4992,0;3.4208,1.9188,0;2.1348,.7541,0;.868,-.5079,0;3.1186,.9602,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;-3.473,-3.0226,0;-4.0708,-4.6673,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;3.7899,.219,0;1.4334,2.8209,0;2.8985,3.1401,0;.9711,1.3945,0;3.9093,2.0257,0;-3.9694,-2.111,0;-3.6494,-1.5531,0;-2.2861,-3.9068,0;-2.9293,-3.9067,0;-2.9301,-1.1368,0;-2.2881,-1.134,0;-1.2452,-2.9345,0;-1.5671,-3.49,0;-4.5407,-4.4965,0;-3.6009,-4.8381,0;-4.2416,-5.1372,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-5.2828,-3.2154,0;-5.1114,-2.2301,0;-5.6897,-2.6371,0;

Duplicates CHEMBL5189709_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.sdf

Formula	C₁₇H₂₀ClN₆O
MW	359.84
InChIKey	IBPJPHANUWPWPW-BCDVEQRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	1.6324
PSA	105.31
MR	103.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.73581
PM7_Total_Energy_ev	-4029.93191
PM7_Electronic_Energy_ev	-32466.86556
PM7_Dipole_Debye	31.17569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	349.7
PM7_COSMO_Volue_cubic_ang	407.31
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.4145
PM7_Electronigativity_ev	7.4145
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	7.606864570361146
OPENEYE_Name	[1-[3-(2-chlorophenyl)-4-oxo-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)[NH3+])[nH]n2)Cl
Canonical_SMILES	Clc1ccccc1c1n[nH]c2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H19ClN6O/c1-17(19)6-8-24(9-7-17)16-20-14-12(15(25)21-16)13(22-23-14)10-4-2-3-5-11(10)18/h2-5H,6-9,19H2,1H3,(H2,20,21,22,23,25)/p+1/fC17H20ClN6O/h19,21,23H/q+1
InChI_3D	1S/C17H19ClN6O/c1-17(19)6-8-24(9-7-17)16-20-14-12(15(25)21-16)13(22-23-14)10-4-2-3-5-11(10)18/h2-5H,6-9,19H2,1H3,(H2,20,21,22,23,25)/p+1
AuxInfo	1/1/N:17,1,2,3,4,12,13,14,15,5,7,6,8,9,10,11,16,25,23,19,21,18,20,22,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;s6;;;;s12;s13;s12s13;s16;d8;s9d11;s9s18;s10s11;s11s14s15;s16;d10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s20;s21;s23;s23;s23;/rC:1.7691,2.4503,0;2.746,2.6639,0;1.4601,1.4992,0;3.4208,1.9188,0;2.1348,.7541,0;.868,-.5079,0;3.1186,.9602,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;-3.473,-3.0226,0;-4.0708,-4.6673,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;3.7899,.219,0;1.4334,2.8209,0;2.8985,3.1401,0;.9711,1.3945,0;3.9093,2.0257,0;-3.9694,-2.111,0;-3.6494,-1.5531,0;-2.2861,-3.9068,0;-2.9293,-3.9067,0;-2.9301,-1.1368,0;-2.2881,-1.134,0;-1.2452,-2.9345,0;-1.5671,-3.49,0;-4.5407,-4.4965,0;-3.6009,-4.8381,0;-4.2416,-5.1372,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-5.2828,-3.2154,0;-5.1114,-2.2301,0;-5.6897,-2.6371,0;
Duplicates	CHEMBL5189709_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189709_p7_t0.sdf