CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04006 (4301)

Formula C₂₁H₁₃F₂N₃O₂

MW 377.35

InChIKey WUGJIPFLBOATGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.2379

PSA 77.46

MR 99.2614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.41287

PM7_Total_Energy_ev -4833.33512

PM7_Electronic_Energy_ev -35155.75766

PM7_Dipole_Debye 4.17306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 362.06

PM7_COSMO_Volue_cubic_ang 413.09

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.1626900364203956

OPENEYE_Name [2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)N

Canonical_SMILES Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F

InChI 1/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2

InChI_3D 1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,16,18,9,19,11,12,15,10,13,21,20,14,27,28,24,22,23,26,25/E:(2,3)(5,6)(7,8)(14,15)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;;s15;d16;;s17d18;s9s13;s10s19;s14d15;s13s15s18;s14;d20;d21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s24;s24;/rC:1.2204,5.2184,0;.9085,4.2682,0;2.1979,5.4291,0;-4.1185,-.376,0;1.5811,3.5212,0;2.8705,4.6821,0;-4.1156,.624,0;-3.248,-.8786,0;2.5655,3.7243,0;-2.3805,.6239,0;-3.251,1.1265,0;-2.3746,-.3813,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.2346,2.9811,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;4.2858,.5023,0;4.2128,3.189,0;-.8704,2.5033,0;-3.2524,2.1265,0;-1.5086,-.8813,0;.8858,5.5899,0;.4193,4.165,0;2.3518,5.9048,0;-4.5519,-.6254,0;1.4252,3.0461,0;3.3593,4.7874,0;-4.5486,.874,0;-3.2495,-1.3786,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates DB04006

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.sdf

Formula	C₂₁H₁₃F₂N₃O₂
MW	377.35
InChIKey	WUGJIPFLBOATGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.2379
PSA	77.46
MR	99.2614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.41287
PM7_Total_Energy_ev	-4833.33512
PM7_Electronic_Energy_ev	-35155.75766
PM7_Dipole_Debye	4.17306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	362.06
PM7_COSMO_Volue_cubic_ang	413.09
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.1626900364203956
OPENEYE_Name	[2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c(nc3n2cc(cc3)C(=O)c4c(cccc4F)F)N
Canonical_SMILES	Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F
InChI	1/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
InChI_3D	1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,16,18,9,19,11,12,15,10,13,21,20,14,27,28,24,22,23,26,25/E:(2,3)(5,6)(7,8)(14,15)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;;s15;d16;;s17d18;s9s13;s10s19;s14d15;s13s15s18;s14;d20;d21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s24;s24;/rC:1.2204,5.2184,0;.9085,4.2682,0;2.1979,5.4291,0;-4.1185,-.376,0;1.5811,3.5212,0;2.8705,4.6821,0;-4.1156,.624,0;-3.248,-.8786,0;2.5655,3.7243,0;-2.3805,.6239,0;-3.251,1.1265,0;-2.3746,-.3813,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.2346,2.9811,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;4.2858,.5023,0;4.2128,3.189,0;-.8704,2.5033,0;-3.2524,2.1265,0;-1.5086,-.8813,0;.8858,5.5899,0;.4193,4.165,0;2.3518,5.9048,0;-4.5519,-.6254,0;1.4252,3.0461,0;3.3593,4.7874,0;-4.5486,.874,0;-3.2495,-1.3786,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	DB04006
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04006.sdf