CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04722_t1 (5051)

Formula C₂₂H₁₉Cl₂F₂N₄O₃

MW 496.32

InChIKey JRWZFXKTGZSAGJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.9642

PSA 92.08

MR 120.738

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.08483

PM7_Total_Energy_ev -6051.95581

PM7_Electronic_Energy_ev -49270.73888

PM7_Dipole_Debye 11.41717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.083

PM7_LUMO_Energy_ev 0.835

PM7_COSMO_Area_square_ang 450.86

PM7_COSMO_Volue_cubic_ang 538.96

PM7_Electron_Affinity_ev -0.835

PM7_Ionization_Energy_ev 4.083

PM7_Energy_Gap_ev 4.918

PM7_Global_Hardness_ev 2.459

PM7_Global_Softness_ev 0.406669377795852

PM7_Chemical_Potential_ev -1.624

PM7_Electronigativity_ev 1.624

PM7_Back_Donation_Energy_ev -0.61475

PM7_Electrophilicity_ev 0.5362700284668565

OPENEYE_Name 2-[(6~{E})-3-chloro-6-[2,2-difluoro-2-(1-oxo-2-pyridyl)ethyl]imino-1-oxido-2-pyridyl]-~{N}-[(1~{R})-1-(3-chlorophenyl)ethyl]acetamide

SMILES c1ccn(=O)c(c1)C(CN=c2ccc(c(n2[O-])CC(=O)NC(c3cccc(c3)Cl)C)Cl)(F)F

Canonical_SMILES O=C(Cc1c(Cl)cc/c(=NCC(c2ccccn2=O)(F)F)/n1O)N[C@@H](c1cccc(c1)Cl)C

InChI 1/C22H19Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14H,12-13H2,1H3,(H,28,31)/q-1/f/h28H

InChI_3D 1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/b27-20+/t14-/m1/s1

AuxInfo 1/1/N:18,1,3,2,4,5,6,12,13,8,7,19,20,21,9,10,14,15,11,16,17,22,32,33,30,31,23,26,24,25,28,27,29/E:(25,26)/F:m/E:m/CRV:29.5,33-1/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOO-FFClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;;d12;s12;d14;s13;;;s15s17;;s9s18;s11s20;w16s20;d8s11;s15s16;s17s21;d24;d17;s25;s22;s22;s10;s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s26;/rC:;11.9478,5.8028,0;-.8675,.4975,0;11.0752,5.3143,0;11.9581,6.808,0;.8675,.4975,0;10.2232,6.8258,0;-.8675,1.5027,0;10.2128,5.8207,0;11.0959,7.3246,0;.8675,1.5027,0;5.1932,.9847,0;4.3286,1.4873,0;6.0636,1.4771,0;6.0695,2.4822,0;4.3345,2.4925,0;7.8103,3.4669,0;8.1973,5.8296,0;6.9399,2.9746,0;2.6025,2.4976,0;8.6896,4.9591,0;1.735,2.0001,0;3.47,2.995,0;0,2.0104,0;5.205,2.995,0;7.8192,4.4668,0;0,3.0104,0;8.6719,2.9592,0;5.2109,3.995,0;1.2376,2.8676,0;2.2324,1.1326,0;11.1062,8.3245,0;6.9259,.9707,0;0,-.5,0;12.3778,5.5477,0;-1.3001,.2469,0;11.07,4.8143,0;12.3944,7.0522,0;1.3001,.2469,0;9.792,7.079,0;-1.3012,1.7514,0;5.1902,.4847,0;3.8945,1.2392,0;8.6325,6.0757,0;7.7621,5.5834,0;7.9511,6.2648,0;6.6938,3.4098,0;7.1861,2.5393,0;2.3538,2.9313,0;2.8512,2.0638,0;8.9358,4.5239,0;7.3884,4.7207,0;

Duplicates DB04722_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.sdf

Formula	C₂₂H₁₉Cl₂F₂N₄O₃
MW	496.32
InChIKey	JRWZFXKTGZSAGJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.9642
PSA	92.08
MR	120.738
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.08483
PM7_Total_Energy_ev	-6051.95581
PM7_Electronic_Energy_ev	-49270.73888
PM7_Dipole_Debye	11.41717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.083
PM7_LUMO_Energy_ev	0.835
PM7_COSMO_Area_square_ang	450.86
PM7_COSMO_Volue_cubic_ang	538.96
PM7_Electron_Affinity_ev	-0.835
PM7_Ionization_Energy_ev	4.083
PM7_Energy_Gap_ev	4.918
PM7_Global_Hardness_ev	2.459
PM7_Global_Softness_ev	0.406669377795852
PM7_Chemical_Potential_ev	-1.624
PM7_Electronigativity_ev	1.624
PM7_Back_Donation_Energy_ev	-0.61475
PM7_Electrophilicity_ev	0.5362700284668565
OPENEYE_Name	2-[(6~{E})-3-chloro-6-[2,2-difluoro-2-(1-oxo-2-pyridyl)ethyl]imino-1-oxido-2-pyridyl]-~{N}-[(1~{R})-1-(3-chlorophenyl)ethyl]acetamide
SMILES	c1ccn(=O)c(c1)C(CN=c2ccc(c(n2[O-])CC(=O)NC(c3cccc(c3)Cl)C)Cl)(F)F
Canonical_SMILES	O=C(Cc1c(Cl)cc/c(=NCC(c2ccccn2=O)(F)F)/n1O)N[C@@H](c1cccc(c1)Cl)C
InChI	1/C22H19Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14H,12-13H2,1H3,(H,28,31)/q-1/f/h28H
InChI_3D	1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/b27-20+/t14-/m1/s1
AuxInfo	1/1/N:18,1,3,2,4,5,6,12,13,8,7,19,20,21,9,10,14,15,11,16,17,22,32,33,30,31,23,26,24,25,28,27,29/E:(25,26)/F:m/E:m/CRV:29.5,33-1/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOO-FFClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;;d12;s12;d14;s13;;;s15s17;;s9s18;s11s20;w16s20;d8s11;s15s16;s17s21;d24;d17;s25;s22;s22;s10;s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s26;/rC:;11.9478,5.8028,0;-.8675,.4975,0;11.0752,5.3143,0;11.9581,6.808,0;.8675,.4975,0;10.2232,6.8258,0;-.8675,1.5027,0;10.2128,5.8207,0;11.0959,7.3246,0;.8675,1.5027,0;5.1932,.9847,0;4.3286,1.4873,0;6.0636,1.4771,0;6.0695,2.4822,0;4.3345,2.4925,0;7.8103,3.4669,0;8.1973,5.8296,0;6.9399,2.9746,0;2.6025,2.4976,0;8.6896,4.9591,0;1.735,2.0001,0;3.47,2.995,0;0,2.0104,0;5.205,2.995,0;7.8192,4.4668,0;0,3.0104,0;8.6719,2.9592,0;5.2109,3.995,0;1.2376,2.8676,0;2.2324,1.1326,0;11.1062,8.3245,0;6.9259,.9707,0;0,-.5,0;12.3778,5.5477,0;-1.3001,.2469,0;11.07,4.8143,0;12.3944,7.0522,0;1.3001,.2469,0;9.792,7.079,0;-1.3012,1.7514,0;5.1902,.4847,0;3.8945,1.2392,0;8.6325,6.0757,0;7.7621,5.5834,0;7.9511,6.2648,0;6.6938,3.4098,0;7.1861,2.5393,0;2.3538,2.9313,0;2.8512,2.0638,0;8.9358,4.5239,0;7.3884,4.7207,0;
Duplicates	DB04722_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04722_t1.sdf