CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189000 (2531024)

Formula C₂₄H₁₇FN₄O₃

MW 428.42

InChIKey YUEWFWSLHLEMCS-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.5651

PSA 100.73

MR 119.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.31085

PM7_Total_Energy_ev -5272.63033

PM7_Electronic_Energy_ev -41932.37557

PM7_Dipole_Debye 5.33253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 413.06

PM7_COSMO_Volue_cubic_ang 476.49

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.4815096966683243

OPENEYE_Name 6-fluoro-2-[3-methoxy-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccc(cc5c(=O)[nH]4)F

Canonical_SMILES COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccc(cc2c(=O)[nH]1)F

InChI 1/C24H17FN4O3/c1-32-21-11-14(22-26-19-9-8-15(25)12-18(19)23(30)27-22)7-6-13(21)10-20-16-4-2-3-5-17(16)24(31)29-28-20/h2-9,11-12H,10H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H

InChI_3D 1S/C24H17FN4O3/c1-32-21-11-14(22-26-19-9-8-15(25)12-18(19)23(30)27-22)7-6-13(21)10-20-16-4-2-3-5-17(16)24(31)29-28-20/h2-9,11-12H,10H2,1H3,(H,29,31)(H,26,27,30)

AuxInfo 1/1/N:23,1,2,3,4,6,5,8,7,24,9,10,15,11,18,12,13,14,16,19,17,20,22,21,32,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s7d14;s9d15;s8d10;s12;s11;s13;s14;;s15s19;s16d20;d19;s20s22;s21s26;d21;d22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;.8406,-8.5049,0;3.4664,-4.0041,0;2.5764,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;1.709,-9.0119,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;1.7056,-10.0119,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;.4071,-8.7541,0;3.8979,-4.2567,0;3.0081,-8.7655,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;

Duplicates CHEMBL5189000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.sdf

Formula	C₂₄H₁₇FN₄O₃
MW	428.42
InChIKey	YUEWFWSLHLEMCS-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.5651
PSA	100.73
MR	119.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.31085
PM7_Total_Energy_ev	-5272.63033
PM7_Electronic_Energy_ev	-41932.37557
PM7_Dipole_Debye	5.33253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	413.06
PM7_COSMO_Volue_cubic_ang	476.49
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.4815096966683243
OPENEYE_Name	6-fluoro-2-[3-methoxy-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5ccc(cc5c(=O)[nH]4)F
Canonical_SMILES	COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2ccc(cc2c(=O)[nH]1)F
InChI	1/C24H17FN4O3/c1-32-21-11-14(22-26-19-9-8-15(25)12-18(19)23(30)27-22)7-6-13(21)10-20-16-4-2-3-5-17(16)24(31)29-28-20/h2-9,11-12H,10H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C24H17FN4O3/c1-32-21-11-14(22-26-19-9-8-15(25)12-18(19)23(30)27-22)7-6-13(21)10-20-16-4-2-3-5-17(16)24(31)29-28-20/h2-9,11-12H,10H2,1H3,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:23,1,2,3,4,6,5,8,7,24,9,10,15,11,18,12,13,14,16,19,17,20,22,21,32,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s7d14;s9d15;s8d10;s12;s11;s13;s14;;s15s19;s16d20;d19;s20s22;s21s26;d21;d22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;.8406,-8.5049,0;3.4664,-4.0041,0;2.5764,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;1.709,-9.0119,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;1.7056,-10.0119,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;.4071,-8.7541,0;3.8979,-4.2567,0;3.0081,-8.7655,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;
Duplicates	CHEMBL5189000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189000.sdf