CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196141_p7_t0 (2538895)

Formula C₁₈H₂₁Cl₂N₆O

MW 408.31

InChIKey DVGFIKPJGMFUBA-XERHGHGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

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 3.65

logP 2.5334

PSA 105.31

MR 112.733

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.89681

PM7_Total_Energy_ev -4432.93538

PM7_Electronic_Energy_ev -36276.04856

PM7_Dipole_Debye 40.61613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -4.104

PM7_COSMO_Area_square_ang 384.25

PM7_COSMO_Volue_cubic_ang 450.99

PM7_Electron_Affinity_ev 4.104

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -7.5015

PM7_Electronigativity_ev 7.5015

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 8.281457284768212

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)C[NH3+])[nH]n2

Canonical_SMILES [NH3+]CC1(C)CCN(CC1)c1[nH]c(=O)c2c(n1)[nH]nc2c1cccc(c1Cl)Cl

InChI 1/C18H20Cl2N6O/c1-18(9-21)5-7-26(8-6-18)17-22-15-12(16(27)23-17)14(24-25-15)10-3-2-4-11(19)13(10)20/h2-4H,5-9,21H2,1H3,(H2,22,23,24,25,27)/p+1/fC18H21Cl2N6O/h21,23,25H/q+1

InChI_3D 1S/C18H20Cl2N6O/c1-18(9-21)5-7-26(8-6-18)17-22-15-12(16(27)23-17)14(24-25-15)10-3-2-4-11(19)13(10)20/h2-4H,5-9,21H2,1H3,(H2,22,23,24,25,27)/p+1

AuxInfo 1/1/N:17,1,2,3,12,13,14,15,18,4,6,5,7,8,9,10,11,16,26,27,24,20,22,19,21,23,25/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s4s5;d5;s5;;;;s12;s13;s12s13;s16;s16;d8;s9d11;s9s19;s10s11;s11s14s15;s18;d10;s6;s7;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s21;s22;s24;s24;s24;/rC:1.7691,2.4503,0;1.4601,1.4992,0;2.746,2.6639,0;2.1348,.7541,0;.868,-.5079,0;3.4208,1.9188,0;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;-5.1971,-2.7228,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-6.1823,-2.5514,0;0,1,0;4.3977,2.1325,0;3.7899,.219,0;1.4334,2.8209,0;.9711,1.3945,0;2.8985,3.1401,0;-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;-5.1114,-2.2301,0;-5.2828,-3.2154,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-6.0967,-2.0588,0;-6.268,-3.0441,0;-6.6749,-2.4658,0;

Duplicates CHEMBL5196141_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.sdf

Formula	C₁₈H₂₁Cl₂N₆O
MW	408.31
InChIKey	DVGFIKPJGMFUBA-XERHGHGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
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	3.65
logP	2.5334
PSA	105.31
MR	112.733
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.89681
PM7_Total_Energy_ev	-4432.93538
PM7_Electronic_Energy_ev	-36276.04856
PM7_Dipole_Debye	40.61613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-4.104
PM7_COSMO_Area_square_ang	384.25
PM7_COSMO_Volue_cubic_ang	450.99
PM7_Electron_Affinity_ev	4.104
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-7.5015
PM7_Electronigativity_ev	7.5015
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	8.281457284768212
OPENEYE_Name	[1-[3-(2,3-dichlorophenyl)-4-oxo-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]-4-methyl-4-piperidyl]methylammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)C[NH3+])[nH]n2
Canonical_SMILES	[NH3+]CC1(C)CCN(CC1)c1[nH]c(=O)c2c(n1)[nH]nc2c1cccc(c1Cl)Cl
InChI	1/C18H20Cl2N6O/c1-18(9-21)5-7-26(8-6-18)17-22-15-12(16(27)23-17)14(24-25-15)10-3-2-4-11(19)13(10)20/h2-4H,5-9,21H2,1H3,(H2,22,23,24,25,27)/p+1/fC18H21Cl2N6O/h21,23,25H/q+1
InChI_3D	1S/C18H20Cl2N6O/c1-18(9-21)5-7-26(8-6-18)17-22-15-12(16(27)23-17)14(24-25-15)10-3-2-4-11(19)13(10)20/h2-4H,5-9,21H2,1H3,(H2,22,23,24,25,27)/p+1
AuxInfo	1/1/N:17,1,2,3,12,13,14,15,18,4,6,5,7,8,9,10,11,16,26,27,24,20,22,19,21,23,25/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s4s5;d5;s5;;;;s12;s13;s12s13;s16;s16;d8;s9d11;s9s19;s10s11;s11s14s15;s18;d10;s6;s7;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s21;s22;s24;s24;s24;/rC:1.7691,2.4503,0;1.4601,1.4992,0;2.746,2.6639,0;2.1348,.7541,0;.868,-.5079,0;3.4208,1.9188,0;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;-5.1971,-2.7228,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-6.1823,-2.5514,0;0,1,0;4.3977,2.1325,0;3.7899,.219,0;1.4334,2.8209,0;.9711,1.3945,0;2.8985,3.1401,0;-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;-5.1114,-2.2301,0;-5.2828,-3.2154,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-6.0967,-2.0588,0;-6.268,-3.0441,0;-6.6749,-2.4658,0;
Duplicates	CHEMBL5196141_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196141_p7_t0.sdf