CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00582 (636)

Formula C₁₆H₁₄F₃N₅O

MW 349.32

InChIKey BCEHBSKCWLPMDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.1769

PSA 76.72

MR 81.1878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.58827

PM7_Total_Energy_ev -4775.19872

PM7_Electronic_Energy_ev -34307.80658

PM7_Dipole_Debye 5.02867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 316.92

PM7_COSMO_Volue_cubic_ang 384.72

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.793

PM7_Electronigativity_ev 5.793

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 3.8546805651274982

OPENEYE_Name (2~{R},3~{S})-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3c(cncn3)F)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O

InChI 1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3

InChI_3D 1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

AuxInfo 1/0/N:13,2,1,3,4,14,5,6,7,15,9,8,10,11,12,16,23,24,25,17,18,19,20,21,22/rA:39cCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;d4;s11;;;s12s13;s8s14s15;s4d5;s6d7;s5d12;d6;s7s14s20;s16;s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s22;/rC:3.1174,-2.3756,0;4.1175,-2.3755,0;4.1225,-4.1107,0;0,1.0051,0;1.7348,1.0051,0;1.3657,-6.791,0;.0592,-5.8372,0;2.6174,-3.2476,0;4.6225,-3.2387,0;3.1174,-4.1196,0;;.8674,-.4976,0;-.1326,-2.2476,0;.8674,-4.2476,0;.8674,-2.2476,0;.8674,-3.2476,0;.8674,1.5126,0;.3642,-6.7894,0;1.7348,0,0;1.679,-5.8396,0;.8674,-5.2476,0;-.1326,-3.2476,0;5.6225,-3.2343,0;2.62,-4.9871,0;-.8653,-.5012,0;2.8668,-1.943,0;4.3662,-1.9418,0;4.3751,-4.5422,0;-.4337,1.2538,0;2.1685,1.2538,0;1.6585,-7.1963,0;-.4162,-5.6821,0;-.1326,-1.7476,0;-.6326,-2.2476,0;-.1326,-2.7476,0;1.3674,-4.2476,0;.3674,-4.2476,0;1.3674,-2.2476,0;-.3826,-3.6806,0;

Duplicates DB00582

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.sdf

Formula	C₁₆H₁₄F₃N₅O
MW	349.32
InChIKey	BCEHBSKCWLPMDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.1769
PSA	76.72
MR	81.1878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.58827
PM7_Total_Energy_ev	-4775.19872
PM7_Electronic_Energy_ev	-34307.80658
PM7_Dipole_Debye	5.02867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	316.92
PM7_COSMO_Volue_cubic_ang	384.72
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.793
PM7_Electronigativity_ev	5.793
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	3.8546805651274982
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3c(cncn3)F)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O
InChI	1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
InChI_3D	1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
AuxInfo	1/0/N:13,2,1,3,4,14,5,6,7,15,9,8,10,11,12,16,23,24,25,17,18,19,20,21,22/rA:39cCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2d3;s3d8;d4;s11;;;s12s13;s8s14s15;s4d5;s6d7;s5d12;d6;s7s14s20;s16;s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s22;/rC:3.1174,-2.3756,0;4.1175,-2.3755,0;4.1225,-4.1107,0;0,1.0051,0;1.7348,1.0051,0;1.3657,-6.791,0;.0592,-5.8372,0;2.6174,-3.2476,0;4.6225,-3.2387,0;3.1174,-4.1196,0;;.8674,-.4976,0;-.1326,-2.2476,0;.8674,-4.2476,0;.8674,-2.2476,0;.8674,-3.2476,0;.8674,1.5126,0;.3642,-6.7894,0;1.7348,0,0;1.679,-5.8396,0;.8674,-5.2476,0;-.1326,-3.2476,0;5.6225,-3.2343,0;2.62,-4.9871,0;-.8653,-.5012,0;2.8668,-1.943,0;4.3662,-1.9418,0;4.3751,-4.5422,0;-.4337,1.2538,0;2.1685,1.2538,0;1.6585,-7.1963,0;-.4162,-5.6821,0;-.1326,-1.7476,0;-.6326,-2.2476,0;-.1326,-2.7476,0;1.3674,-4.2476,0;.3674,-4.2476,0;1.3674,-2.2476,0;-.3826,-3.6806,0;
Duplicates	DB00582
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00582.sdf