CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07941 (7448)

Formula C₂₂H₁₉BrF₂N₂O₃

MW 477.31

InChIKey KCAJXIDMCNPGHZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.8245

PSA 60.33

MR 113.562

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.60436

PM7_Total_Energy_ev -5370.23494

PM7_Electronic_Energy_ev -40953.31808

PM7_Dipole_Debye 3.1306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 423.16

PM7_COSMO_Volue_cubic_ang 490.56

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.026842250030226

OPENEYE_Name 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridyl]-~{N},4-dimethyl-benzamide

SMILES c1cc(c(cc1C(=O)NC)n2c(cc(c(c2=O)Br)OCc3ccc(cc3F)F)C)C

Canonical_SMILES CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C

InChI 1/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:19,20,21,2,1,3,4,13,5,6,22,8,16,7,9,11,12,10,14,15,18,17,30,28,29,24,23,26,25,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3;s5d8;s4d6;s6d9;;s13;d14;d13;s15;s7;s8;s16;;s9;s10s16s17;s18s21;d17;d18;s14s22;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:0,5.7708,0;.8675,5.2733,0;1.7291,-3.0052,0;2.5951,-3.5053,0;-.8675,4.2681,0;3.467,-2.0051,0;-.8675,5.2733,0;.8675,4.2681,0;1.7321,-2,0;0,3.7604,0;3.4641,-3.0103,0;2.601,-1.4949,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,5.7746,0;1.735,3.7707,0;-1.735,2.0001,0;-.8646,7.2733,0;.866,-1.5,0;0,2.0104,0;-1.7314,6.7746,0;1.735,2.0001,0;-2.5996,5.2758,0;0,-1,0;4.3279,-3.5141,0;2.604,-.4949,0;1.7328,-.0038,0;0,6.2708,0;1.3001,5.5239,0;1.2957,-3.2545,0;2.5936,-4.0053,0;-1.3012,4.0194,0;3.9015,-1.7577,0;-1.3001,.2469,0;1.9837,4.2044,0;2.1687,3.5219,0;1.4863,3.3369,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.114,7.7067,0;-.6152,6.8399,0;-.4312,7.5227,0;.616,-1.933,0;1.116,-1.067,0;-2.164,7.0252,0;

Duplicates DB07941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.sdf

Formula	C₂₂H₁₉BrF₂N₂O₃
MW	477.31
InChIKey	KCAJXIDMCNPGHZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.8245
PSA	60.33
MR	113.562
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.60436
PM7_Total_Energy_ev	-5370.23494
PM7_Electronic_Energy_ev	-40953.31808
PM7_Dipole_Debye	3.1306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	423.16
PM7_COSMO_Volue_cubic_ang	490.56
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.026842250030226
OPENEYE_Name	3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridyl]-~{N},4-dimethyl-benzamide
SMILES	c1cc(c(cc1C(=O)NC)n2c(cc(c(c2=O)Br)OCc3ccc(cc3F)F)C)C
Canonical_SMILES	CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C
InChI	1/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:19,20,21,2,1,3,4,13,5,6,22,8,16,7,9,11,12,10,14,15,18,17,30,28,29,24,23,26,25,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3;s5d8;s4d6;s6d9;;s13;d14;d13;s15;s7;s8;s16;;s9;s10s16s17;s18s21;d17;d18;s14s22;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:0,5.7708,0;.8675,5.2733,0;1.7291,-3.0052,0;2.5951,-3.5053,0;-.8675,4.2681,0;3.467,-2.0051,0;-.8675,5.2733,0;.8675,4.2681,0;1.7321,-2,0;0,3.7604,0;3.4641,-3.0103,0;2.601,-1.4949,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,5.7746,0;1.735,3.7707,0;-1.735,2.0001,0;-.8646,7.2733,0;.866,-1.5,0;0,2.0104,0;-1.7314,6.7746,0;1.735,2.0001,0;-2.5996,5.2758,0;0,-1,0;4.3279,-3.5141,0;2.604,-.4949,0;1.7328,-.0038,0;0,6.2708,0;1.3001,5.5239,0;1.2957,-3.2545,0;2.5936,-4.0053,0;-1.3012,4.0194,0;3.9015,-1.7577,0;-1.3001,.2469,0;1.9837,4.2044,0;2.1687,3.5219,0;1.4863,3.3369,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.114,7.7067,0;-.6152,6.8399,0;-.4312,7.5227,0;.616,-1.933,0;1.116,-1.067,0;-2.164,7.0252,0;
Duplicates	DB07941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07941.sdf