CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199297 (2542257)

Formula C₂₁H₁₈FN₃O₄S

MW 427.45

InChIKey ORSYJQUJCQHGOQ-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.76578

PSA 122.53

MR 110.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.33903

PM7_Total_Energy_ev -5202.11645

PM7_Electronic_Energy_ev -42237.81058

PM7_Dipole_Debye 7.97775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 401.89

PM7_COSMO_Volue_cubic_ang 484.44

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.890369519000797

OPENEYE_Name 2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1~{H}-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2F)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1cc(OC)c(c(c1)OC)OC)SCc1ccccc1F

InChI 1/C21H18FN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H18FN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)

AuxInfo 1/1/N:18,19,20,2,3,4,5,6,7,1,21,9,8,14,13,10,11,15,12,16,17,29,22,23,24,25,26,27,28,30/E:(1,2)(8,9)(16,17)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d7;d10s11;d5s9;s1;s8d14;s14;;;;;s9;t1;s15d17;s16s17;d16;s10s18;s11s19;s12s20;s13;s17s21;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7375,4.0051,0;3.4755,5.0052,0;-.0001,-2.7451,0;1.7349,-2.7451,0;.8674,-2.2476,0;2.608,3.5026,0;-.0001,-3.7503,0;1.7349,-3.7503,0;.8674,-4.258,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7321,-3.7452,0;2.6053,-5.2477,0;.0014,-5.758,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8676,-4.2477,0;2.6024,-4.2477,0;.8674,-5.258,0;4.3475,3.5001,0;2.6023,1.5026,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4327,-2.4945,0;2.1676,-2.4945,0;-1.4809,-3.3129,0;-1.9834,-4.1775,0;-2.1644,-3.4939,0;3.1053,-5.2463,0;2.1053,-5.2492,0;2.6068,-5.7477,0;-.2486,-5.325,0;.2514,-6.191,0;-.4316,-6.008,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5199297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.sdf

Formula	C₂₁H₁₈FN₃O₄S
MW	427.45
InChIKey	ORSYJQUJCQHGOQ-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.76578
PSA	122.53
MR	110.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.33903
PM7_Total_Energy_ev	-5202.11645
PM7_Electronic_Energy_ev	-42237.81058
PM7_Dipole_Debye	7.97775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	401.89
PM7_COSMO_Volue_cubic_ang	484.44
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.890369519000797
OPENEYE_Name	2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2F)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1cc(OC)c(c(c1)OC)OC)SCc1ccccc1F
InChI	1/C21H18FN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H18FN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)
AuxInfo	1/1/N:18,19,20,2,3,4,5,6,7,1,21,9,8,14,13,10,11,15,12,16,17,29,22,23,24,25,26,27,28,30/E:(1,2)(8,9)(16,17)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d7;d10s11;d5s9;s1;s8d14;s14;;;;;s9;t1;s15d17;s16s17;d16;s10s18;s11s19;s12s20;s13;s17s21;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7375,4.0051,0;3.4755,5.0052,0;-.0001,-2.7451,0;1.7349,-2.7451,0;.8674,-2.2476,0;2.608,3.5026,0;-.0001,-3.7503,0;1.7349,-3.7503,0;.8674,-4.258,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7321,-3.7452,0;2.6053,-5.2477,0;.0014,-5.758,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8676,-4.2477,0;2.6024,-4.2477,0;.8674,-5.258,0;4.3475,3.5001,0;2.6023,1.5026,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4327,-2.4945,0;2.1676,-2.4945,0;-1.4809,-3.3129,0;-1.9834,-4.1775,0;-2.1644,-3.4939,0;3.1053,-5.2463,0;2.1053,-5.2492,0;2.6068,-5.7477,0;-.2486,-5.325,0;.2514,-6.191,0;-.4316,-6.008,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5199297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199297.sdf