CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05220 (5369)

Formula C₂₇H₂₀ClFN₄O₄

MW 518.93

InChIKey ZLHFILGSQDJULK-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 5.2547

PSA 105.93

MR 141.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.25043

PM7_Total_Energy_ev -6242.96422

PM7_Electronic_Energy_ev -56593.27663

PM7_Dipole_Debye 3.2926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 457.55

PM7_COSMO_Volue_cubic_ang 583.12

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.5622966395912483

OPENEYE_Name 4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid

SMILES c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)OC

Canonical_SMILES COc1cccc(c1C1=NCc2c(c3c1cc(Cl)cc3)nc(nc2)Nc1ccc(c(c1)OC)C(=O)O)F

InChI 1/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)/f/h32,34H

InChI_3D 1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

AuxInfo 1/1/N:26,27,1,6,5,7,4,2,3,8,9,25,10,15,20,16,11,14,12,19,17,18,13,21,23,24,22,37,36,30,28,31,29,32,33,34,35/E:(34,35)/F:26,27,1,6,5,7,4,2,3,8,9,25,10,15,20,16,11,14,12,19,17,18,13,21,23,24,22,37,36,30,28,31,29,33,32,34,35/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;;;s2;s8d11;;s3;d10;s4d9;s5d13;s9d14;d6s13;s7d8;s11s15;;s12s13;s14;s15;;;s10d22;d21s22;d23s25;s16s22;d24;s24;s17s26;s18s27;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s26;s27;s27;s27;s31;s33;/rC:1.3149,4.4442,0;-1.6362,-.6393,0;-7.3279,-1.2425,0;-6.3389,-1.0944,0;.3797,4.7983,0;1.4737,3.4516,0;-.6334,-.7937,0;-.3695,.948,0;-6.077,-2.8096,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-.2395,3.1775,0;-7.6933,-2.1789,0;-3.6364,1.0877,0;-5.7116,-1.8732,0;-.3983,4.17,0;-7.0697,-2.9672,0;.6973,2.8132,0;;-3.0047,.3028,0;-4.3611,-.7887,0;-1.601,2.078,0;-8.6823,-2.327,0;-3.4206,2.0711,0;-1.4885,5.5159,0;-6.8083,-4.6794,0;-4.9928,-.0036,0;-3.3632,-.6358,0;-2.5139,2.5093,0;-4.7233,-1.7208,0;-9.0486,-3.2575,0;-9.305,-1.5445,0;-1.332,4.5283,0;-7.4333,-3.8988,0;.8553,1.8258,0;.9886,-.1504,0;1.7025,4.76,0;-1.9486,-1.0297,0;-7.6398,-.8517,0;-6.1571,-.6286,0;.3007,5.2921,0;1.9413,3.2745,0;-.4515,-1.2595,0;-.0582,1.3393,0;-5.7634,-3.199,0;-4.9393,1.3241,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-.9947,5.5942,0;-1.9824,5.4377,0;-1.5668,6.0098,0;-6.4179,-4.3669,0;-7.1986,-4.9919,0;-6.4958,-5.0697,0;-4.4102,-2.1107,0;-9.7995,-1.6185,0;

Duplicates DB05220

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.sdf

Formula	C₂₇H₂₀ClFN₄O₄
MW	518.93
InChIKey	ZLHFILGSQDJULK-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	5.2547
PSA	105.93
MR	141.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.25043
PM7_Total_Energy_ev	-6242.96422
PM7_Electronic_Energy_ev	-56593.27663
PM7_Dipole_Debye	3.2926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	457.55
PM7_COSMO_Volue_cubic_ang	583.12
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.5622966395912483
OPENEYE_Name	4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)OC
Canonical_SMILES	COc1cccc(c1C1=NCc2c(c3c1cc(Cl)cc3)nc(nc2)Nc1ccc(c(c1)OC)C(=O)O)F
InChI	1/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)/f/h32,34H
InChI_3D	1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
AuxInfo	1/1/N:26,27,1,6,5,7,4,2,3,8,9,25,10,15,20,16,11,14,12,19,17,18,13,21,23,24,22,37,36,30,28,31,29,32,33,34,35/E:(34,35)/F:26,27,1,6,5,7,4,2,3,8,9,25,10,15,20,16,11,14,12,19,17,18,13,21,23,24,22,37,36,30,28,31,29,33,32,34,35/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;;;s2;s8d11;;s3;d10;s4d9;s5d13;s9d14;d6s13;s7d8;s11s15;;s12s13;s14;s15;;;s10d22;d21s22;d23s25;s16s22;d24;s24;s17s26;s18s27;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s26;s27;s27;s27;s31;s33;/rC:1.3149,4.4442,0;-1.6362,-.6393,0;-7.3279,-1.2425,0;-6.3389,-1.0944,0;.3797,4.7983,0;1.4737,3.4516,0;-.6334,-.7937,0;-.3695,.948,0;-6.077,-2.8096,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-.2395,3.1775,0;-7.6933,-2.1789,0;-3.6364,1.0877,0;-5.7116,-1.8732,0;-.3983,4.17,0;-7.0697,-2.9672,0;.6973,2.8132,0;;-3.0047,.3028,0;-4.3611,-.7887,0;-1.601,2.078,0;-8.6823,-2.327,0;-3.4206,2.0711,0;-1.4885,5.5159,0;-6.8083,-4.6794,0;-4.9928,-.0036,0;-3.3632,-.6358,0;-2.5139,2.5093,0;-4.7233,-1.7208,0;-9.0486,-3.2575,0;-9.305,-1.5445,0;-1.332,4.5283,0;-7.4333,-3.8988,0;.8553,1.8258,0;.9886,-.1504,0;1.7025,4.76,0;-1.9486,-1.0297,0;-7.6398,-.8517,0;-6.1571,-.6286,0;.3007,5.2921,0;1.9413,3.2745,0;-.4515,-1.2595,0;-.0582,1.3393,0;-5.7634,-3.199,0;-4.9393,1.3241,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-.9947,5.5942,0;-1.9824,5.4377,0;-1.5668,6.0098,0;-6.4179,-4.3669,0;-7.1986,-4.9919,0;-6.4958,-5.0697,0;-4.4102,-2.1107,0;-9.7995,-1.6185,0;
Duplicates	DB05220
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05220.sdf