CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186067 (2527893)

Formula C₂₅H₁₉FN₄O₄

MW 458.45

InChIKey ULSOEGGQKFLJNL-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.5737

PSA 109.96

MR 126.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.42873

PM7_Total_Energy_ev -5717.38292

PM7_Electronic_Energy_ev -46062.19193

PM7_Dipole_Debye 5.45269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 446.92

PM7_COSMO_Volue_cubic_ang 511.42

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.4484672696754943

OPENEYE_Name 2-[3-fluoro-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-5,7-dimethoxy-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3F)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(c(c1)F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C25H19FN4O4/c1-33-15-11-20-22(21(12-15)34-2)25(32)28-23(27-20)14-8-7-13(18(26)9-14)10-19-16-5-3-4-6-17(16)24(31)30-29-19/h3-9,11-12H,10H2,1-2H3,(H,30,31)(H,27,28,32)/f/h28,30H

InChI_3D 1S/C25H19FN4O4/c1-33-15-11-20-22(21(12-15)34-2)25(32)28-23(27-20)14-8-7-13(18(26)9-14)10-19-16-5-3-4-6-17(16)24(31)30-29-19/h3-9,11-12H,10H2,1-2H3,(H,30,31)(H,27,28,32)

AuxInfo 1/1/N:23,24,1,2,3,4,6,5,7,25,8,9,14,10,16,11,12,18,19,15,17,13,20,21,22,34,26,28,27,29,30,31,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;s5d7;d3;d4s11;;s6;d8s13;s8d9;s9d13;s7d14;s11;s10;s12;s13;;;s14s19;s15d20;d19;s20s22;s21s27;d21;d22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;3.4664,-4.0041,0;4.3221,-7.515,0;3.439,-9.0197,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5767,-7.5117,0;2.6036,-2.4989,0;3.4504,-7.0137,0;4.3119,-8.5206,0;2.5761,-8.5133,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;1.7135,-7.0069,0;5.1672,-10.0267,0;1.7043,-10.0099,0;2.6037,-1.4989,0;3.4607,-6.0109,0;3.4748,.0022,0;1.7162,-6.002,0;3.4735,1.0079,0;2.5985,2.5124,0;.8454,-7.5034,0;5.1744,-9.0268,0;1.7082,-9.0099,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;3.8979,-4.2567,0;4.7561,-7.2669,0;3.4361,-9.5197,0;4.6672,-10.0232,0;5.6672,-10.0303,0;5.1637,-10.5267,0;1.2043,-10.008,0;2.2043,-10.0119,0;1.7023,-10.5099,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2843,-5.7502,0;3.9064,1.258,0;

Duplicates CHEMBL5186067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.sdf

Formula	C₂₅H₁₉FN₄O₄
MW	458.45
InChIKey	ULSOEGGQKFLJNL-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.5737
PSA	109.96
MR	126.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.42873
PM7_Total_Energy_ev	-5717.38292
PM7_Electronic_Energy_ev	-46062.19193
PM7_Dipole_Debye	5.45269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	446.92
PM7_COSMO_Volue_cubic_ang	511.42
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.4484672696754943
OPENEYE_Name	2-[3-fluoro-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-5,7-dimethoxy-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3F)c4nc5cc(cc(c5c(=O)[nH]4)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(c(c1)F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C25H19FN4O4/c1-33-15-11-20-22(21(12-15)34-2)25(32)28-23(27-20)14-8-7-13(18(26)9-14)10-19-16-5-3-4-6-17(16)24(31)30-29-19/h3-9,11-12H,10H2,1-2H3,(H,30,31)(H,27,28,32)/f/h28,30H
InChI_3D	1S/C25H19FN4O4/c1-33-15-11-20-22(21(12-15)34-2)25(32)28-23(27-20)14-8-7-13(18(26)9-14)10-19-16-5-3-4-6-17(16)24(31)30-29-19/h3-9,11-12H,10H2,1-2H3,(H,30,31)(H,27,28,32)
AuxInfo	1/1/N:23,24,1,2,3,4,6,5,7,25,8,9,14,10,16,11,12,18,19,15,17,13,20,21,22,34,26,28,27,29,30,31,32,33/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;s5d7;d3;d4s11;;s6;d8s13;s8d9;s9d13;s7d14;s11;s10;s12;s13;;;s14s19;s15d20;d19;s20s22;s21s27;d21;d22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;3.4664,-4.0041,0;4.3221,-7.515,0;3.439,-9.0197,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5767,-7.5117,0;2.6036,-2.4989,0;3.4504,-7.0137,0;4.3119,-8.5206,0;2.5761,-8.5133,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;1.7135,-7.0069,0;5.1672,-10.0267,0;1.7043,-10.0099,0;2.6037,-1.4989,0;3.4607,-6.0109,0;3.4748,.0022,0;1.7162,-6.002,0;3.4735,1.0079,0;2.5985,2.5124,0;.8454,-7.5034,0;5.1744,-9.0268,0;1.7082,-9.0099,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;3.8979,-4.2567,0;4.7561,-7.2669,0;3.4361,-9.5197,0;4.6672,-10.0232,0;5.6672,-10.0303,0;5.1637,-10.5267,0;1.2043,-10.008,0;2.2043,-10.0119,0;1.7023,-10.5099,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.2843,-5.7502,0;3.9064,1.258,0;
Duplicates	CHEMBL5186067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186067.sdf