CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09280 (8926)

Formula C₂₄H₁₈F₂N₂O₅

MW 452.42

InChIKey UFSKUSARDNFIRC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.82

PSA 97.75

MR 113.984

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.31142

PM7_Total_Energy_ev -5970.16246

PM7_Electronic_Energy_ev -46232.87961

PM7_Dipole_Debye 4.5188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 440.41

PM7_COSMO_Volue_cubic_ang 497.31

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.0504156787196206

OPENEYE_Name 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2c(ccc(n2)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F)C

Canonical_SMILES O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)O)C

InChI 1/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)/f/h28-29H

InChI_3D 1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)

AuxInfo 1/1/N:24,1,2,3,5,4,6,7,20,21,8,9,13,10,11,12,14,15,17,16,18,19,22,23,32,33,25,26,27,31,28,29,30/E:(9,10)(25,26)(29,30)/F:24,1,2,3,5,4,6,7,20,21,8,9,13,10,11,12,14,15,17,16,18,19,22,23,32,33,25,26,31,27,28,29,30/E:(9,10)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;s2d8;d3s8;s4d9;s5;s6;s9d14;s10d13;s7;s11;;;s20;s12s19s20s21;;s13;s16d17;s17s19;d18;d19;s14s23;s15s23;s18;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s24;s24;s24;s26;s31;/rC:3.2554,3.8745,0;2.39,3.3732,0;4.1251,3.3706,0;-6.2307,1.1961,0;;-6.8788,.4271,0;-.8675,.4975,0;3.2554,1.8693,0;-4.8965,.085,0;2.3856,2.3732,0;4.1296,2.3654,0;-5.2396,1.025,0;.8675,.4975,0;-6.5259,-.5146,0;-5.5335,-.6859,0;.8675,1.5027,0;-.8675,1.5027,0;4.9948,1.8641,0;-2.5995,1.4976,0;-4.7628,3.1346,0;-3.7785,3.3108,0;-4.1177,2.3681,0;-6.2933,-2.1275,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;4.9933,.8641,0;-2.5966,.4976,0;-6.9953,-1.4056,0;-5.3896,-1.6827,0;5.8616,2.3628,0;-7.0791,-2.7459,0;-5.7603,-2.9736,0;3.2554,4.3745,0;1.9574,3.6239,0;4.5578,3.6212,0;-6.402,1.6658,0;0,-.5,0;-7.3715,.5122,0;-1.3001,.2469,0;3.2532,1.3693,0;-4.4038,.0002,0;-4.9349,3.6041,0;-5.1954,2.8838,0;-3.2858,3.2256,0;-3.7799,3.8108,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.7365,2.5001,0;6.2943,2.1122,0;

Duplicates DB09280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.sdf

Formula	C₂₄H₁₈F₂N₂O₅
MW	452.42
InChIKey	UFSKUSARDNFIRC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.82
PSA	97.75
MR	113.984
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.31142
PM7_Total_Energy_ev	-5970.16246
PM7_Electronic_Energy_ev	-46232.87961
PM7_Dipole_Debye	4.5188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	440.41
PM7_COSMO_Volue_cubic_ang	497.31
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.0504156787196206
OPENEYE_Name	3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2c(ccc(n2)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F)C
Canonical_SMILES	O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)O)C
InChI	1/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)/f/h28-29H
InChI_3D	1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
AuxInfo	1/1/N:24,1,2,3,5,4,6,7,20,21,8,9,13,10,11,12,14,15,17,16,18,19,22,23,32,33,25,26,27,31,28,29,30/E:(9,10)(25,26)(29,30)/F:24,1,2,3,5,4,6,7,20,21,8,9,13,10,11,12,14,15,17,16,18,19,22,23,32,33,25,26,31,27,28,29,30/E:(9,10)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;s2d8;d3s8;s4d9;s5;s6;s9d14;s10d13;s7;s11;;;s20;s12s19s20s21;;s13;s16d17;s17s19;d18;d19;s14s23;s15s23;s18;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s24;s24;s24;s26;s31;/rC:3.2554,3.8745,0;2.39,3.3732,0;4.1251,3.3706,0;-6.2307,1.1961,0;;-6.8788,.4271,0;-.8675,.4975,0;3.2554,1.8693,0;-4.8965,.085,0;2.3856,2.3732,0;4.1296,2.3654,0;-5.2396,1.025,0;.8675,.4975,0;-6.5259,-.5146,0;-5.5335,-.6859,0;.8675,1.5027,0;-.8675,1.5027,0;4.9948,1.8641,0;-2.5995,1.4976,0;-4.7628,3.1346,0;-3.7785,3.3108,0;-4.1177,2.3681,0;-6.2933,-2.1275,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;4.9933,.8641,0;-2.5966,.4976,0;-6.9953,-1.4056,0;-5.3896,-1.6827,0;5.8616,2.3628,0;-7.0791,-2.7459,0;-5.7603,-2.9736,0;3.2554,4.3745,0;1.9574,3.6239,0;4.5578,3.6212,0;-6.402,1.6658,0;0,-.5,0;-7.3715,.5122,0;-1.3001,.2469,0;3.2532,1.3693,0;-4.4038,.0002,0;-4.9349,3.6041,0;-5.1954,2.8838,0;-3.2858,3.2256,0;-3.7799,3.8108,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.7365,2.5001,0;6.2943,2.1122,0;
Duplicates	DB09280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09280.sdf