CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13055 (10819)

Formula C₂₃H₁₆F₇N₅O₂

MW 527.41

InChIKey IDUYJRXRDSPPRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.39

logP 4.6342

PSA 85.95

MR 113.334

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.42503

PM7_Total_Energy_ev -7819.47336

PM7_Electronic_Energy_ev -59880.34903

PM7_Dipole_Debye 4.59458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 451.1

PM7_COSMO_Volue_cubic_ang 539.34

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.346

PM7_Electronigativity_ev 5.346

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.3870248874140794

OPENEYE_Name (2~{R})-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridyl]propan-2-ol

SMILES c1cc(ccc1c2ccc(nc2)C(C(c3ccc(cc3F)F)(Cn4cnnn4)O)(F)F)OCC(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@](C(c1ccc(cn1)c1ccc(cc1)OCC(F)(F)F)(F)F)(Cn1cnnn1)O

InChI 1/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2

InChI_3D 1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,3,7,5,6,4,8,9,10,19,20,11,12,13,16,15,14,17,18,21,23,22,31,32,35,36,37,33,34,24,25,26,27,28,29,30/E:(1,2)(5,6)(26,27,28)(29,30)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFFHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;;s1d2;s3d10s12;s4;s5d6;s7d9;s9d14;s8;;;s14s19;s18s21;s20;s10d18;d11;s25;d26;s11s19s27;s21;s15s20;s16;s17;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s29;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;-4.9882,2.8604,0;3.4679,-.0063,0;2.5982,-1.5076,0;-5.8557,3.3578,0;-.8675,.4975,0;-4.997,4.8655,0;.8675,1.5027,0;-.6132,4.3421,0;1.7328,-.0038,0;.8675,.4975,0;-4.1206,3.3681,0;3.4724,-1.0115,0;-5.8645,4.3578,0;-4.1206,4.3733,0;-.8675,1.5027,0;-2.1051,3.3651,0;5.2044,-1.014,0;-2.6025,2.4976,0;-1.735,2.0001,0;6.0712,-.5152,0;0,2.0104,0;-.404,5.32,0;-1.2721,5.8195,0;-2.0171,5.15,0;-1.6076,4.2326,0;-3.0999,1.6301,0;4.3377,-1.5127,0;-6.7342,4.8514,0;-3.2576,4.8784,0;-1.2376,2.8676,0;-2.2324,1.1326,0;5.5725,.3515,0;6.5699,-1.382,0;6.9379,-.0165,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;-4.9859,2.3604,0;3.9006,.2443,0;2.596,-2.0076,0;-6.2872,3.1052,0;-1.3001,.2469,0;-5.0014,5.3655,0;1.3012,1.7514,0;-.2779,3.9711,0;-2.5388,3.6138,0;-1.6713,3.1164,0;5.4538,-1.4474,0;4.9551,-.5806,0;-3.5999,1.6286,0;

Duplicates DB13055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.sdf

Formula	C₂₃H₁₆F₇N₅O₂
MW	527.41
InChIKey	IDUYJRXRDSPPRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.39
logP	4.6342
PSA	85.95
MR	113.334
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.42503
PM7_Total_Energy_ev	-7819.47336
PM7_Electronic_Energy_ev	-59880.34903
PM7_Dipole_Debye	4.59458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	451.1
PM7_COSMO_Volue_cubic_ang	539.34
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.346
PM7_Electronigativity_ev	5.346
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.3870248874140794
OPENEYE_Name	(2~{R})-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridyl]propan-2-ol
SMILES	c1cc(ccc1c2ccc(nc2)C(C(c3ccc(cc3F)F)(Cn4cnnn4)O)(F)F)OCC(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@](C(c1ccc(cn1)c1ccc(cc1)OCC(F)(F)F)(F)F)(Cn1cnnn1)O
InChI	1/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2
InChI_3D	1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,3,7,5,6,4,8,9,10,19,20,11,12,13,16,15,14,17,18,21,23,22,31,32,35,36,37,33,34,24,25,26,27,28,29,30/E:(1,2)(5,6)(26,27,28)(29,30)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFFHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;;s1d2;s3d10s12;s4;s5d6;s7d9;s9d14;s8;;;s14s19;s18s21;s20;s10d18;d11;s25;d26;s11s19s27;s21;s15s20;s16;s17;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s29;/rC:2.5981,.4975,0;1.7284,-1.0038,0;;-4.9882,2.8604,0;3.4679,-.0063,0;2.5982,-1.5076,0;-5.8557,3.3578,0;-.8675,.4975,0;-4.997,4.8655,0;.8675,1.5027,0;-.6132,4.3421,0;1.7328,-.0038,0;.8675,.4975,0;-4.1206,3.3681,0;3.4724,-1.0115,0;-5.8645,4.3578,0;-4.1206,4.3733,0;-.8675,1.5027,0;-2.1051,3.3651,0;5.2044,-1.014,0;-2.6025,2.4976,0;-1.735,2.0001,0;6.0712,-.5152,0;0,2.0104,0;-.404,5.32,0;-1.2721,5.8195,0;-2.0171,5.15,0;-1.6076,4.2326,0;-3.0999,1.6301,0;4.3377,-1.5127,0;-6.7342,4.8514,0;-3.2576,4.8784,0;-1.2376,2.8676,0;-2.2324,1.1326,0;5.5725,.3515,0;6.5699,-1.382,0;6.9379,-.0165,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;-4.9859,2.3604,0;3.9006,.2443,0;2.596,-2.0076,0;-6.2872,3.1052,0;-1.3001,.2469,0;-5.0014,5.3655,0;1.3012,1.7514,0;-.2779,3.9711,0;-2.5388,3.6138,0;-1.6713,3.1164,0;5.4538,-1.4474,0;4.9551,-.5806,0;-3.5999,1.6286,0;
Duplicates	DB13055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13055.sdf