CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06997 (6338)

Formula C₂₂H₁₆F₂N₄O₃

MW 422.39

InChIKey BMPOCDJEXAXXEZ-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.9881

PSA 96.11

MR 109.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.36733

PM7_Total_Energy_ev -5479.06296

PM7_Electronic_Energy_ev -40191.52789

PM7_Dipole_Debye 7.95428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 417.43

PM7_COSMO_Volue_cubic_ang 467.07

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.8271782494822757

OPENEYE_Name 2-(4-fluorophenyl)-~{N}-[[3-fluoro-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]acetamide

SMILES c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F

Canonical_SMILES O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F

InChI 1/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)/f/h25,27-28H

InChI_3D 1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

AuxInfo 1/1/N:1,2,5,6,3,4,8,7,11,10,22,9,13,17,14,12,18,16,15,20,19,21,30,31,24,23,25,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;d8;s8;s1d2;s3d9;s4;s7d12;s5d6;s9d15;s12;;;s13s20;s10d19;s11s19;s14s21;s20s21;d20;d21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s24;s25;s26;/rC:-5.8717,8.3625,0;-6.7326,6.8561,0;-2.3827,2.3777,0;-1.5166,1.8777,0;-6.7444,8.8612,0;-7.6053,7.3549,0;;2.6938,.311,0;-1.5195,3.8829,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;-5.8702,7.3624,0;-2.3885,3.3777,0;-.6475,2.3829,0;.868,.5079,0;-7.6157,8.36,0;-.6446,3.388,0;1.736,-1.0071,0;-4.1338,6.3701,0;-3.2611,4.8739,0;-5.002,6.8663,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.2567,3.8739,0;-4.1294,5.3701,0;-3.2699,6.8739,0;-2.3973,5.3777,0;.868,1.5079,0;-8.4839,8.8562,0;.22,3.8906,0;-5.4394,8.6137,0;-6.7296,6.3561,0;-2.8149,2.1264,0;-1.5158,1.3777,0;-6.7451,9.3612,0;-8.0365,7.1017,0;-.4337,.2487,0;2.8483,.7865,0;-1.5224,4.3829,0;-.4327,-1.2564,0;3.7858,-.5036,0;-5.2501,6.4321,0;-4.7539,7.3004,0;2.8483,-1.7939,0;-3.6886,3.622,0;-4.5613,5.1182,0;

Duplicates DB06997

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.sdf

Formula	C₂₂H₁₆F₂N₄O₃
MW	422.39
InChIKey	BMPOCDJEXAXXEZ-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.9881
PSA	96.11
MR	109.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.36733
PM7_Total_Energy_ev	-5479.06296
PM7_Electronic_Energy_ev	-40191.52789
PM7_Dipole_Debye	7.95428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	417.43
PM7_COSMO_Volue_cubic_ang	467.07
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.8271782494822757
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-[[3-fluoro-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]acetamide
SMILES	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F
InChI	1/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)/f/h25,27-28H
InChI_3D	1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
AuxInfo	1/1/N:1,2,5,6,3,4,8,7,11,10,22,9,13,17,14,12,18,16,15,20,19,21,30,31,24,23,25,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;d8;s8;s1d2;s3d9;s4;s7d12;s5d6;s9d15;s12;;;s13s20;s10d19;s11s19;s14s21;s20s21;d20;d21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s24;s25;s26;/rC:-5.8717,8.3625,0;-6.7326,6.8561,0;-2.3827,2.3777,0;-1.5166,1.8777,0;-6.7444,8.8612,0;-7.6053,7.3549,0;;2.6938,.311,0;-1.5195,3.8829,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;-5.8702,7.3624,0;-2.3885,3.3777,0;-.6475,2.3829,0;.868,.5079,0;-7.6157,8.36,0;-.6446,3.388,0;1.736,-1.0071,0;-4.1338,6.3701,0;-3.2611,4.8739,0;-5.002,6.8663,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.2567,3.8739,0;-4.1294,5.3701,0;-3.2699,6.8739,0;-2.3973,5.3777,0;.868,1.5079,0;-8.4839,8.8562,0;.22,3.8906,0;-5.4394,8.6137,0;-6.7296,6.3561,0;-2.8149,2.1264,0;-1.5158,1.3777,0;-6.7451,9.3612,0;-8.0365,7.1017,0;-.4337,.2487,0;2.8483,.7865,0;-1.5224,4.3829,0;-.4327,-1.2564,0;3.7858,-.5036,0;-5.2501,6.4321,0;-4.7539,7.3004,0;2.8483,-1.7939,0;-3.6886,3.622,0;-4.5613,5.1182,0;
Duplicates	DB06997
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06997.sdf