CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192141 (2534505)

Formula C₂₂H₂₂ClFN₄O₂

MW 428.89

InChIKey ODRNYWAUVNAMBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.1496

PSA 60.25

MR 117.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.41748

PM7_Total_Energy_ev -5066.53748

PM7_Electronic_Energy_ev -40304.17128

PM7_Dipole_Debye 3.42033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 423.48

PM7_COSMO_Volue_cubic_ang 483.83

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.183257962382445

OPENEYE_Name 3-[5-chloro-6-[4-(3-fluorophenoxy)-1-piperidyl]-3-pyridyl]-2,6-dimethyl-pyrimidin-4-one

SMILES c1cc(cc(c1)F)OC2CCN(CC2)c3c(cc(cn3)n4c(=O)cc(nc4C)C)Cl

Canonical_SMILES Fc1cccc(c1)OC1CCN(CC1)c1ncc(cc1Cl)n1c(C)nc(cc1=O)C

InChI 1/C22H22ClFN4O2/c1-14-10-21(29)28(15(2)26-14)17-12-20(23)22(25-13-17)27-8-6-18(7-9-27)30-19-5-3-4-16(24)11-19/h3-5,10-13,18H,6-9H2,1-2H3

InChI_3D 1S/C22H22ClFN4O2/c1-14-10-21(29)28(15(2)26-14)17-12-20(23)22(25-13-17)27-8-6-18(7-9-27)30-19-5-3-4-16(24)11-19/h3-5,10-13,18H,6-9H2,1-2H3

AuxInfo 1/0/N:21,22,1,3,2,16,17,18,19,12,5,4,6,13,15,9,7,20,8,10,14,11,30,29,23,24,26,25,27,28/E:(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s2d5;d3s5;s4;d10;;d12;s12;;;;s16;s17;s16s17;s13;s15;d6s11;s13d15;s7s14s15;s11s18s19;d14;s8s20;s9;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:6.4013,5.924,0;5.4165,5.75,0;7.0455,5.1524,0;;5.7137,4.0405,0;-.8675,1.5027,0;-.8675,.4975,0;5.0695,4.8121,0;6.705,4.2067,0;.8675,.4975,0;.8675,1.5027,0;-3.4764,-.0114,0;-3.4722,-1.0114,0;-2.6067,.4924,0;-1.7371,-1.0087,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;3.479,3.0002,0;-4.3375,-1.5126,0;-.8718,-1.5099,0;0,2.0104,0;-2.6069,-1.5125,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6111,1.4924,0;4.084,4.6423,0;7.3459,3.4391,0;1.7328,-.0038,0;6.5728,6.3937,0;5.0961,6.1338,0;7.5379,5.2395,0;0,-.5,0;5.5401,3.5716,0;-1.3012,1.7514,0;-3.9102,.2374,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;3.9712,2.9124,0;-4.0869,-1.9453,0;-4.5881,-1.08,0;-4.7702,-1.7633,0;-1.1225,-1.9426,0;-.6212,-1.0773,0;-.4392,-1.7606,0;

Duplicates CHEMBL5192141

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.sdf

Formula	C₂₂H₂₂ClFN₄O₂
MW	428.89
InChIKey	ODRNYWAUVNAMBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.1496
PSA	60.25
MR	117.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.41748
PM7_Total_Energy_ev	-5066.53748
PM7_Electronic_Energy_ev	-40304.17128
PM7_Dipole_Debye	3.42033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	423.48
PM7_COSMO_Volue_cubic_ang	483.83
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.183257962382445
OPENEYE_Name	3-[5-chloro-6-[4-(3-fluorophenoxy)-1-piperidyl]-3-pyridyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1cc(cc(c1)F)OC2CCN(CC2)c3c(cc(cn3)n4c(=O)cc(nc4C)C)Cl
Canonical_SMILES	Fc1cccc(c1)OC1CCN(CC1)c1ncc(cc1Cl)n1c(C)nc(cc1=O)C
InChI	1/C22H22ClFN4O2/c1-14-10-21(29)28(15(2)26-14)17-12-20(23)22(25-13-17)27-8-6-18(7-9-27)30-19-5-3-4-16(24)11-19/h3-5,10-13,18H,6-9H2,1-2H3
InChI_3D	1S/C22H22ClFN4O2/c1-14-10-21(29)28(15(2)26-14)17-12-20(23)22(25-13-17)27-8-6-18(7-9-27)30-19-5-3-4-16(24)11-19/h3-5,10-13,18H,6-9H2,1-2H3
AuxInfo	1/0/N:21,22,1,3,2,16,17,18,19,12,5,4,6,13,15,9,7,20,8,10,14,11,30,29,23,24,26,25,27,28/E:(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s2d5;d3s5;s4;d10;;d12;s12;;;;s16;s17;s16s17;s13;s15;d6s11;s13d15;s7s14s15;s11s18s19;d14;s8s20;s9;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:6.4013,5.924,0;5.4165,5.75,0;7.0455,5.1524,0;;5.7137,4.0405,0;-.8675,1.5027,0;-.8675,.4975,0;5.0695,4.8121,0;6.705,4.2067,0;.8675,.4975,0;.8675,1.5027,0;-3.4764,-.0114,0;-3.4722,-1.0114,0;-2.6067,.4924,0;-1.7371,-1.0087,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;3.479,3.0002,0;-4.3375,-1.5126,0;-.8718,-1.5099,0;0,2.0104,0;-2.6069,-1.5125,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6111,1.4924,0;4.084,4.6423,0;7.3459,3.4391,0;1.7328,-.0038,0;6.5728,6.3937,0;5.0961,6.1338,0;7.5379,5.2395,0;0,-.5,0;5.5401,3.5716,0;-1.3012,1.7514,0;-3.9102,.2374,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;3.9712,2.9124,0;-4.0869,-1.9453,0;-4.5881,-1.08,0;-4.7702,-1.7633,0;-1.1225,-1.9426,0;-.6212,-1.0773,0;-.4392,-1.7606,0;
Duplicates	CHEMBL5192141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192141.sdf