CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12064 (9795)

Formula C₂₅H₁₉ClF₂N₄O₄

MW 512.9

InChIKey VNBRGSXVFBYQNN-DYDYTOMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.37

logP 5.8438

PSA 108.47

MR 131.194

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.95047

PM7_Total_Energy_ev -6449.9544

PM7_Electronic_Energy_ev -52230.59944

PM7_Dipole_Debye 7.92168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 482.96

PM7_COSMO_Volue_cubic_ang 556.12

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.47459419525066

OPENEYE_Name ~{N}-[4-[(2-amino-3-chloro-4-pyridyl)oxy]-3-fluoro-phenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-pyridine-3-carboxamide

SMILES c1cc(ccc1n2ccc(c(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)OCC)F

Canonical_SMILES CCOc1ccn(c(=O)c1C(=O)Nc1ccc(c(c1)F)Oc1ccnc(c1Cl)N)c1ccc(cc1)F

InChI 1/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)/f/h31H,29H2

InChI_3D 1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)

AuxInfo 1/1/N:24,25,5,6,3,1,2,4,7,18,9,19,8,14,11,10,15,12,21,13,20,16,17,23,22,36,34,35,28,26,29,27,31,30,33,32/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s1d2;s3d8;s4;s7;s5d6;s8d12;d13;s16;;d18;;s18d20;s20;s20;;s24;s9d17;s10s19s22;s17;s11s23;d22;d23;s12s13;s21s25;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s24;s24;s24;s25;s25;s28;s28;s29;/rC:-7.6094,-6.3586,0;-5.8744,-6.3687,0;-3.2507,-1.8698,0;-2.3846,-1.3698,0;-7.6152,-7.3638,0;-5.8803,-7.3739,0;-.8675,.4975,0;-2.3875,-3.375,0;-.8675,1.5027,0;-6.739,-5.8662,0;-3.2565,-2.8698,0;-1.5155,-1.875,0;;-6.7507,-7.8765,0;-1.5126,-2.8801,0;.8675,.4975,0;.8675,1.5027,0;-7.5917,-3.3482,0;-7.5976,-4.3534,0;-5.8568,-3.3584,0;-6.7213,-2.8558,0;-5.8627,-4.3636,0;-4.9885,-2.8622,0;-8.4417,-.8457,0;-7.5786,-1.3508,0;0,2.0104,0;-6.7331,-4.8662,0;1.735,2.0001,0;-4.1247,-3.366,0;-4.9981,-4.8661,0;-4.9841,-1.8622,0;0,-1,0;-6.7155,-1.8558,0;-6.7566,-8.8765,0;-.648,-3.3827,0;1.7328,-.0038,0;-8.0405,-6.1054,0;-5.4403,-6.1206,0;-3.6829,-1.6185,0;-2.3838,-.8698,0;-8.0504,-7.6099,0;-5.448,-7.6252,0;-1.3001,.2469,0;-2.3904,-3.875,0;-1.3012,1.7514,0;-8.0229,-3.0951,0;-8.0328,-4.5996,0;-8.6942,-1.2773,0;-8.1891,-.4142,0;-8.8732,-.5932,0;-7.326,-.9192,0;-7.8311,-1.7823,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.1269,-3.866,0;

Duplicates DB12064

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.sdf

Formula	C₂₅H₁₉ClF₂N₄O₄
MW	512.9
InChIKey	VNBRGSXVFBYQNN-DYDYTOMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.37
logP	5.8438
PSA	108.47
MR	131.194
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.95047
PM7_Total_Energy_ev	-6449.9544
PM7_Electronic_Energy_ev	-52230.59944
PM7_Dipole_Debye	7.92168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	482.96
PM7_COSMO_Volue_cubic_ang	556.12
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.47459419525066
OPENEYE_Name	~{N}-[4-[(2-amino-3-chloro-4-pyridyl)oxy]-3-fluoro-phenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-pyridine-3-carboxamide
SMILES	c1cc(ccc1n2ccc(c(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)OCC)F
Canonical_SMILES	CCOc1ccn(c(=O)c1C(=O)Nc1ccc(c(c1)F)Oc1ccnc(c1Cl)N)c1ccc(cc1)F
InChI	1/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)/f/h31H,29H2
InChI_3D	1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
AuxInfo	1/1/N:24,25,5,6,3,1,2,4,7,18,9,19,8,14,11,10,15,12,21,13,20,16,17,23,22,36,34,35,28,26,29,27,31,30,33,32/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s1d2;s3d8;s4;s7;s5d6;s8d12;d13;s16;;d18;;s18d20;s20;s20;;s24;s9d17;s10s19s22;s17;s11s23;d22;d23;s12s13;s21s25;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s24;s24;s24;s25;s25;s28;s28;s29;/rC:-7.6094,-6.3586,0;-5.8744,-6.3687,0;-3.2507,-1.8698,0;-2.3846,-1.3698,0;-7.6152,-7.3638,0;-5.8803,-7.3739,0;-.8675,.4975,0;-2.3875,-3.375,0;-.8675,1.5027,0;-6.739,-5.8662,0;-3.2565,-2.8698,0;-1.5155,-1.875,0;;-6.7507,-7.8765,0;-1.5126,-2.8801,0;.8675,.4975,0;.8675,1.5027,0;-7.5917,-3.3482,0;-7.5976,-4.3534,0;-5.8568,-3.3584,0;-6.7213,-2.8558,0;-5.8627,-4.3636,0;-4.9885,-2.8622,0;-8.4417,-.8457,0;-7.5786,-1.3508,0;0,2.0104,0;-6.7331,-4.8662,0;1.735,2.0001,0;-4.1247,-3.366,0;-4.9981,-4.8661,0;-4.9841,-1.8622,0;0,-1,0;-6.7155,-1.8558,0;-6.7566,-8.8765,0;-.648,-3.3827,0;1.7328,-.0038,0;-8.0405,-6.1054,0;-5.4403,-6.1206,0;-3.6829,-1.6185,0;-2.3838,-.8698,0;-8.0504,-7.6099,0;-5.448,-7.6252,0;-1.3001,.2469,0;-2.3904,-3.875,0;-1.3012,1.7514,0;-8.0229,-3.0951,0;-8.0328,-4.5996,0;-8.6942,-1.2773,0;-8.1891,-.4142,0;-8.8732,-.5932,0;-7.326,-.9192,0;-7.8311,-1.7823,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.1269,-3.866,0;
Duplicates	DB12064
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12064.sdf