CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16049 (12769)

Formula C₁₉H₁₄F₂N₂O₃

MW 356.33

InChIKey OMPATGZMNFWVOH-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 4.5502

PSA 71.45

MR 92.584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.15486

PM7_Total_Energy_ev -4711.35957

PM7_Electronic_Energy_ev -32230.68272

PM7_Dipole_Debye 1.29514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 355.78

PM7_COSMO_Volue_cubic_ang 391.37

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.097471074650281

OPENEYE_Name 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid

SMILES c1cc(cc(c1)OC)c2cc(c(c(c2)F)Nc3c(cccn3)C(=O)O)F

Canonical_SMILES COc1cccc(c1)c1cc(F)c(c(c1)F)Nc1ncccc1C(=O)O

InChI 1/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)/f/h23-24H

InChI_3D 1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:19,1,2,3,5,4,9,6,7,8,10,11,14,12,15,16,13,17,18,25,26,20,21,22,23,24/E:(9,10)(15,16)(20,21)(24,25)/F:19,1,2,3,5,4,9,6,7,8,10,11,14,12,15,16,13,17,18,25,26,20,21,23,22,24/E:(9,10)(15,16)(20,21)/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s3d6;d7s8s10;s4;;d5s6;s7d13;d8s13;d12;s12;;d9s17;s13s17;d18;s18;s14s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;s23;/rC:.9015,7.5129,0;-.8675,.4975,0;.8985,6.5128,0;;1.775,8.0103,0;2.6336,6.5027,0;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;1.7602,6.0052,0;1.7528,5.0052,0;.8675,.4975,0;1.7379,3.0001,0;2.6455,7.5077,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.5204,9.0026,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.5145,8.0026,0;3.4752,2.9937,0;-.0015,3.0078,0;.4696,7.7648,0;-1.3001,.2469,0;.4641,6.2654,0;0,-.5,0;1.7765,8.5103,0;3.0644,6.2488,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;3.0204,9.0056,0;4.0204,8.9997,0;3.5233,9.5026,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB16049

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.sdf

Formula	C₁₉H₁₄F₂N₂O₃
MW	356.33
InChIKey	OMPATGZMNFWVOH-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	4.5502
PSA	71.45
MR	92.584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.15486
PM7_Total_Energy_ev	-4711.35957
PM7_Electronic_Energy_ev	-32230.68272
PM7_Dipole_Debye	1.29514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	355.78
PM7_COSMO_Volue_cubic_ang	391.37
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.097471074650281
OPENEYE_Name	2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
SMILES	c1cc(cc(c1)OC)c2cc(c(c(c2)F)Nc3c(cccn3)C(=O)O)F
Canonical_SMILES	COc1cccc(c1)c1cc(F)c(c(c1)F)Nc1ncccc1C(=O)O
InChI	1/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)/f/h23-24H
InChI_3D	1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:19,1,2,3,5,4,9,6,7,8,10,11,14,12,15,16,13,17,18,25,26,20,21,22,23,24/E:(9,10)(15,16)(20,21)(24,25)/F:19,1,2,3,5,4,9,6,7,8,10,11,14,12,15,16,13,17,18,25,26,20,21,23,22,24/E:(9,10)(15,16)(20,21)/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s3d6;d7s8s10;s4;;d5s6;s7d13;d8s13;d12;s12;;d9s17;s13s17;d18;s18;s14s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;s23;/rC:.9015,7.5129,0;-.8675,.4975,0;.8985,6.5128,0;;1.775,8.0103,0;2.6336,6.5027,0;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;1.7602,6.0052,0;1.7528,5.0052,0;.8675,.4975,0;1.7379,3.0001,0;2.6455,7.5077,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.5204,9.0026,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.5145,8.0026,0;3.4752,2.9937,0;-.0015,3.0078,0;.4696,7.7648,0;-1.3001,.2469,0;.4641,6.2654,0;0,-.5,0;1.7765,8.5103,0;3.0644,6.2488,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;3.0204,9.0056,0;4.0204,8.9997,0;3.5233,9.5026,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB16049
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16049.sdf