CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199144_p0 (2542086)

Formula C₂₂H₂₆FN₇O₃

MW 455.49

InChIKey WQJPKFCJTSTBCC-XBXBPLPCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.7226

PSA 104.5

MR 132.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.20429

PM7_Total_Energy_ev -5708.64921

PM7_Electronic_Energy_ev -49196.2194

PM7_Dipole_Debye 6.26705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 454.37

PM7_COSMO_Volue_cubic_ang 520.63

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.743756121478664

OPENEYE_Name 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-(4-fluorophenyl)acetamide

SMILES c1cc(ccc1NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)F

Canonical_SMILES CN1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)F)c2c(n1)n(C)c(=O)n(c2=O)C

InChI 1/C22H26FN7O3/c1-27-8-10-30(11-9-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-14(23)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,26)(H,25,31)/f/h24-25H

InChI_3D 1S/C22H26FN7O3/c1-27-8-10-30(11-9-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-14(23)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,26)(H,25,31)

AuxInfo 1/1/N:21,19,20,3,4,1,2,17,18,15,16,5,22,9,7,8,10,14,6,11,12,13,33,29,28,23,27,24,26,25,32,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;;s15;s16;;;;s14;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s7s14;s8s22;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.2033,5.0187,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;

Duplicates CHEMBL5199144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.sdf

Formula	C₂₂H₂₆FN₇O₃
MW	455.49
InChIKey	WQJPKFCJTSTBCC-XBXBPLPCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.7226
PSA	104.5
MR	132.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.20429
PM7_Total_Energy_ev	-5708.64921
PM7_Electronic_Energy_ev	-49196.2194
PM7_Dipole_Debye	6.26705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	454.37
PM7_COSMO_Volue_cubic_ang	520.63
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.743756121478664
OPENEYE_Name	2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-(4-fluorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)F
Canonical_SMILES	CN1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)F)c2c(n1)n(C)c(=O)n(c2=O)C
InChI	1/C22H26FN7O3/c1-27-8-10-30(11-9-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-14(23)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,26)(H,25,31)/f/h24-25H
InChI_3D	1S/C22H26FN7O3/c1-27-8-10-30(11-9-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-14(23)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,24,26)(H,25,31)
AuxInfo	1/1/N:21,19,20,3,4,1,2,17,18,15,16,5,22,9,7,8,10,14,6,11,12,13,33,29,28,23,27,24,26,25,32,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;;s15;s16;;;;s14;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s7s14;s8s22;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.2033,5.0187,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;
Duplicates	CHEMBL5199144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199144_p0.sdf