CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186702 (2528576)

Formula C₂₇H₂₅FN₆O₃

MW 500.53

InChIKey UNFNNUKCQHJNEE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.19

logP 2.481

PSA 104.31

MR 142.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.20832

PM7_Total_Energy_ev -6121.45578

PM7_Electronic_Energy_ev -57984.07064

PM7_Dipole_Debye 2.33468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 443.09

PM7_COSMO_Volue_cubic_ang 575.54

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.047104290674603

OPENEYE_Name 4-[[4-fluoro-3-(2-morpholino-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N6CCOCC6)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CCc2c(C1)cnc(n2)N1CCOCC1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C27H25FN6O3/c28-22-6-5-17(14-24-19-3-1-2-4-20(19)25(35)32-31-24)13-21(22)26(36)34-8-7-23-18(16-34)15-29-27(30-23)33-9-11-37-12-10-33/h1-6,13,15H,7-12,14,16H2,(H,32,35)/f/h32H

InChI_3D 1S/C27H25FN6O3/c28-22-6-5-17(14-24-19-3-1-2-4-20(19)25(35)32-31-24)13-21(22)26(36)34-8-7-23-18(16-34)15-29-27(30-23)33-9-11-37-12-10-33/h1-6,13,15H,7-12,14,16H2,(H,32,35)

AuxInfo 1/1/N:1,2,3,4,5,6,21,22,23,24,25,26,7,27,8,20,13,12,9,10,11,14,15,17,18,19,16,37,28,29,30,31,32,33,34,35,36/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;;;s23;s24;s13s17;s8d16;d15s16;d17;s18s30;s16s23s24;s19s20s22;d18;d19;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;6.7266,-4.8691,0;9.3069,-.3497,0;10.1832,-1.8472,0;10.1745,.158,0;11.0507,-1.3395,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;9.3156,-1.3497,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;11.0508,-.3344,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;7.0491,-5.2512,0;6.4066,-5.2533,0;8.8152,-.4404,0;9.1327,.119,0;10.5064,-2.2286,0;9.8633,-2.2315,0;9.8501,.5385,0;10.4921,.5441,0;11.543,-1.2517,0;11.2236,-1.8087,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5186702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.sdf

Formula	C₂₇H₂₅FN₆O₃
MW	500.53
InChIKey	UNFNNUKCQHJNEE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.19
logP	2.481
PSA	104.31
MR	142.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.20832
PM7_Total_Energy_ev	-6121.45578
PM7_Electronic_Energy_ev	-57984.07064
PM7_Dipole_Debye	2.33468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	443.09
PM7_COSMO_Volue_cubic_ang	575.54
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.047104290674603
OPENEYE_Name	4-[[4-fluoro-3-(2-morpholino-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N6CCOCC6)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CCc2c(C1)cnc(n2)N1CCOCC1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C27H25FN6O3/c28-22-6-5-17(14-24-19-3-1-2-4-20(19)25(35)32-31-24)13-21(22)26(36)34-8-7-23-18(16-34)15-29-27(30-23)33-9-11-37-12-10-33/h1-6,13,15H,7-12,14,16H2,(H,32,35)/f/h32H
InChI_3D	1S/C27H25FN6O3/c28-22-6-5-17(14-24-19-3-1-2-4-20(19)25(35)32-31-24)13-21(22)26(36)34-8-7-23-18(16-34)15-29-27(30-23)33-9-11-37-12-10-33/h1-6,13,15H,7-12,14,16H2,(H,32,35)
AuxInfo	1/1/N:1,2,3,4,5,6,21,22,23,24,25,26,7,27,8,20,13,12,9,10,11,14,15,17,18,19,16,37,28,29,30,31,32,33,34,35,36/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;;;s23;s24;s13s17;s8d16;d15s16;d17;s18s30;s16s23s24;s19s20s22;d18;d19;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;6.7266,-4.8691,0;9.3069,-.3497,0;10.1832,-1.8472,0;10.1745,.158,0;11.0507,-1.3395,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;9.3156,-1.3497,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;11.0508,-.3344,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;7.0491,-5.2512,0;6.4066,-5.2533,0;8.8152,-.4404,0;9.1327,.119,0;10.5064,-2.2286,0;9.8633,-2.2315,0;9.8501,.5385,0;10.4921,.5441,0;11.543,-1.2517,0;11.2236,-1.8087,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5186702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186702.sdf