CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16878 (13176)

Formula C₂₇H₂₃FN₄O₄

MW 486.5

InChIKey XRPSUWYWZUQALB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.7139

PSA 90.46

MR 135.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.27244

PM7_Total_Energy_ev -6016.28446

PM7_Electronic_Energy_ev -51677.86717

PM7_Dipole_Debye 5.49012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 487.79

PM7_COSMO_Volue_cubic_ang 549.34

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.7665348101265823

OPENEYE_Name 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-phthalazin-2-yl]-~{N}-methyl-~{N}-(2-methyl-1,3-benzoxazol-6-yl)acetamide

SMILES c1cc(cc(c1)F)c2c3ccc(cc3c(=O)n(n2)CC(=O)N(c4ccc5c(c4)oc(n5)C)C)OCC

Canonical_SMILES CCOc1ccc2c(c1)c(=O)n(nc2c1cccc(c1)F)CC(=O)N(c1ccc2c(c1)oc(n2)C)C

InChI 1/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3

InChI_3D 1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3

AuxInfo 1/0/N:24,23,25,27,1,2,7,5,6,3,4,9,10,8,26,19,11,18,15,17,12,13,14,16,22,20,21,36,28,29,31,30,33,32,35,34/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;;;;s2d9;s3;s8d12;s4;s5d10;s10d14;s6d8;d7s9;;s11s12;s13;;s19;;;s22;s24;s14d19;d20;s21s26s29;s15s22s25;d21;d22;s16s19;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.4731,-3.7503,0;3.4689,-2.7503,0;.8679,-.4978,0;2.6025,4.2524,0;3.4692,3.7524,0;;2.6032,-4.2541,0;.8679,1.5135,0;1.7337,-2.7527,0;4.3414,5.2639,0;2.6036,-2.2489,0;1.7371,0,0;1.7358,1.0057,0;2.5953,5.2524,0;4.3387,4.2581,0;3.4658,5.7587,0;0,1.0057,0;1.7291,-3.7578,0;2.2514,6.8453,0;2.6038,-.4989,0;2.6012,1.5124,0;5.8547,2.3835,0;1.7486,7.7097,0;-2.5966,.4982,0;6.7203,3.8838,0;4.9888,1.8833,0;-1.732,1.0007,0;1.8447,5.9239,0;3.4748,.0022,0;3.4735,1.0079,0;5.8544,3.3835,0;2.5985,2.5124,0;6.7209,1.8838,0;3.2532,6.7431,0;-.8675,1.5032,0;.8638,-4.2589,0;3.9068,-3.9991,0;3.9015,-2.4997,0;.8677,-.9978,0;2.1704,4.0008,0;3.4701,3.2524,0;-.4327,-.2506,0;2.6054,-4.7541,0;.8679,2.0135,0;1.3011,-2.502,0;4.7736,5.5153,0;2.1808,7.9611,0;1.3164,7.4583,0;1.4973,8.1419,0;-2.3454,.0659,0;-2.8479,.9305,0;-3.0289,.2469,0;6.9704,3.4508,0;6.4702,4.3167,0;7.1533,4.1339,0;4.7387,2.3163,0;5.2389,1.4504,0;-1.4808,.5684,0;-1.9833,1.433,0;

Duplicates DB16878

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.sdf

Formula	C₂₇H₂₃FN₄O₄
MW	486.5
InChIKey	XRPSUWYWZUQALB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.7139
PSA	90.46
MR	135.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.27244
PM7_Total_Energy_ev	-6016.28446
PM7_Electronic_Energy_ev	-51677.86717
PM7_Dipole_Debye	5.49012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	487.79
PM7_COSMO_Volue_cubic_ang	549.34
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.7665348101265823
OPENEYE_Name	2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-phthalazin-2-yl]-~{N}-methyl-~{N}-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILES	c1cc(cc(c1)F)c2c3ccc(cc3c(=O)n(n2)CC(=O)N(c4ccc5c(c4)oc(n5)C)C)OCC
Canonical_SMILES	CCOc1ccc2c(c1)c(=O)n(nc2c1cccc(c1)F)CC(=O)N(c1ccc2c(c1)oc(n2)C)C
InChI	1/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
InChI_3D	1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
AuxInfo	1/0/N:24,23,25,27,1,2,7,5,6,3,4,9,10,8,26,19,11,18,15,17,12,13,14,16,22,20,21,36,28,29,31,30,33,32,35,34/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;;;;s2d9;s3;s8d12;s4;s5d10;s10d14;s6d8;d7s9;;s11s12;s13;;s19;;;s22;s24;s14d19;d20;s21s26s29;s15s22s25;d21;d22;s16s19;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.4731,-3.7503,0;3.4689,-2.7503,0;.8679,-.4978,0;2.6025,4.2524,0;3.4692,3.7524,0;;2.6032,-4.2541,0;.8679,1.5135,0;1.7337,-2.7527,0;4.3414,5.2639,0;2.6036,-2.2489,0;1.7371,0,0;1.7358,1.0057,0;2.5953,5.2524,0;4.3387,4.2581,0;3.4658,5.7587,0;0,1.0057,0;1.7291,-3.7578,0;2.2514,6.8453,0;2.6038,-.4989,0;2.6012,1.5124,0;5.8547,2.3835,0;1.7486,7.7097,0;-2.5966,.4982,0;6.7203,3.8838,0;4.9888,1.8833,0;-1.732,1.0007,0;1.8447,5.9239,0;3.4748,.0022,0;3.4735,1.0079,0;5.8544,3.3835,0;2.5985,2.5124,0;6.7209,1.8838,0;3.2532,6.7431,0;-.8675,1.5032,0;.8638,-4.2589,0;3.9068,-3.9991,0;3.9015,-2.4997,0;.8677,-.9978,0;2.1704,4.0008,0;3.4701,3.2524,0;-.4327,-.2506,0;2.6054,-4.7541,0;.8679,2.0135,0;1.3011,-2.502,0;4.7736,5.5153,0;2.1808,7.9611,0;1.3164,7.4583,0;1.4973,8.1419,0;-2.3454,.0659,0;-2.8479,.9305,0;-3.0289,.2469,0;6.9704,3.4508,0;6.4702,4.3167,0;7.1533,4.1339,0;4.7387,2.3163,0;5.2389,1.4504,0;-1.4808,.5684,0;-1.9833,1.433,0;
Duplicates	DB16878
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16878.sdf