CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196693_p0_t1 (2539503)

Formula C₁₇H₂₀ClN₆O

MW 359.84

InChIKey HUNGUHBTUFJLAZ-FYSVCBKINA-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 177.93063

PM7_Total_Energy_ev -4030.32451

PM7_Electronic_Energy_ev -32603.34478

PM7_Dipole_Debye 18.38007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 350.17

PM7_COSMO_Volue_cubic_ang 407.21

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -7.688

PM7_Electronigativity_ev 7.688

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 7.207968780487805

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

SMILES c1cc(cc(c1)Cl)c2c3c(n[nH]2)nc([nH]c3=O)N4CCC(CC4)(C)[NH3+]

Canonical_SMILES Clc1cccc(c1)c1[nH]nc2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]

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

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

AuxInfo 1/1/N:17,1,2,3,12,13,14,15,4,5,7,6,8,9,10,11,16,25,23,19,21,20,18,22,24/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;s5d6;s6;s6;;;;s12;s13;s12s13;s16;d9;s9d11;s8s18;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:1.7717,2.4507,0;1.4668,1.4983,0;2.7547,2.6611,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;3.4327,1.9191,0;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;1.8258,-1.8263,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;4.4105,2.1284,0;1.4361,2.8213,0;.9779,1.3937,0;2.9071,3.1373,0;3.4518,.5924,0;-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;2.9178,-1.0115,0;-1.3017,-.2592,0;-5.2828,-3.2154,0;-5.1114,-2.2301,0;-5.6897,-2.6371,0;

Duplicates CHEMBL5196693_p0_t1;CHEMBL5196693_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.sdf

Formula	C₁₇H₂₀ClN₆O
MW	359.84
InChIKey	HUNGUHBTUFJLAZ-FYSVCBKINA-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	177.93063
PM7_Total_Energy_ev	-4030.32451
PM7_Electronic_Energy_ev	-32603.34478
PM7_Dipole_Debye	18.38007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	350.17
PM7_COSMO_Volue_cubic_ang	407.21
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-7.688
PM7_Electronigativity_ev	7.688
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	7.207968780487805
OPENEYE_Name	[1-[3-(3-chlorophenyl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(cc(c1)Cl)c2c3c(n[nH]2)nc([nH]c3=O)N4CCC(CC4)(C)[NH3+]
Canonical_SMILES	Clc1cccc(c1)c1[nH]nc2c1c(=O)[nH]c(n2)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)/p+1/fC17H20ClN6O/h19,21-22H/q+1
InChI_3D	1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)/p+1
AuxInfo	1/1/N:17,1,2,3,12,13,14,15,4,5,7,6,8,9,10,11,16,25,23,19,21,20,18,22,24/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;s5d6;s6;s6;;;;s12;s13;s12s13;s16;d9;s9d11;s8s18;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:1.7717,2.4507,0;1.4668,1.4983,0;2.7547,2.6611,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;3.4327,1.9191,0;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;1.8258,-1.8263,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;4.4105,2.1284,0;1.4361,2.8213,0;.9779,1.3937,0;2.9071,3.1373,0;3.4518,.5924,0;-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;2.9178,-1.0115,0;-1.3017,-.2592,0;-5.2828,-3.2154,0;-5.1114,-2.2301,0;-5.6897,-2.6371,0;
Duplicates	CHEMBL5196693_p0_t1;CHEMBL5196693_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196693_p0_t1.sdf