CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12207_t1 (9953)

Formula C₁₈H₁₂F₆N₆O

MW 442.33

InChIKey PITWCEZSMXZNQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.0783

PSA 85.39

MR 94.234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.52661

PM7_Total_Energy_ev -6576.80392

PM7_Electronic_Energy_ev -48777.48881

PM7_Dipole_Debye 3.71584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev -1.99

PM7_COSMO_Area_square_ang 358.73

PM7_COSMO_Volue_cubic_ang 467.29

PM7_Electron_Affinity_ev 1.99

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.9885

PM7_Electronigativity_ev 5.9885

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 4.4844481993247465

OPENEYE_Name (~{N}~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-(2-pyridylimino)propanamide

SMILES c1ccnc(c1)N=NC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(CCn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N=Nc1ccccn1

InChI 1/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-3,5,7-10H,4,6H2

InChI_3D 1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-3,5,7-10H,4,6H2/b28-27+

AuxInfo 1/0/N:1,2,3,14,7,15,4,5,6,8,9,10,11,12,16,13,17,18,26,27,28,29,30,31,19,20,23,24,21,22,25/E:(7,8)(12,13)(17,18)(19,20,21,22,23,24)/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4s5;s4d6;d5s6;d3;s9;;s14;s14;s10;s11;d7s12;d8s13;d13;s8s15s21;s12;s16w23;d16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;9.2249,-.5701,0;9.0559,1.1568,0;10.6359,.4398,0;-.8675,1.5027,0;6.1642,-.5076,0;8.6405,.2415,0;10.2205,-.4755,0;10.0557,1.2606,0;.8675,1.5027,0;7.6454,.1426,0;4.3316,1.4925,0;5.1961,.9899,0;3.467,1.995,0;10.8013,-1.2896,0;10.4689,2.1713,0;0,2.0104,0;7.1408,-.7225,0;6.9804,.8915,0;6.0607,.4874,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;11.6153,-.7087,0;9.9872,-1.8704,0;11.3821,-2.1036,0;9.5583,2.5845,0;11.3796,1.758,0;10.8822,3.0819,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.0183,-1.0254,0;8.7637,1.5626,0;11.1336,.4871,0;-1.3012,1.7514,0;5.7913,-.8407,0;4.0803,1.0602,0;4.5829,1.9248,0;5.4474,1.4222,0;4.9449,.5577,0;

Duplicates DB12207_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.sdf

Formula	C₁₈H₁₂F₆N₆O
MW	442.33
InChIKey	PITWCEZSMXZNQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.0783
PSA	85.39
MR	94.234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.52661
PM7_Total_Energy_ev	-6576.80392
PM7_Electronic_Energy_ev	-48777.48881
PM7_Dipole_Debye	3.71584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	-1.99
PM7_COSMO_Area_square_ang	358.73
PM7_COSMO_Volue_cubic_ang	467.29
PM7_Electron_Affinity_ev	1.99
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.9885
PM7_Electronigativity_ev	5.9885
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	4.4844481993247465
OPENEYE_Name	(~{N}~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-(2-pyridylimino)propanamide
SMILES	c1ccnc(c1)N=NC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(CCn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N=Nc1ccccn1
InChI	1/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-3,5,7-10H,4,6H2
InChI_3D	1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-3,5,7-10H,4,6H2/b28-27+
AuxInfo	1/0/N:1,2,3,14,7,15,4,5,6,8,9,10,11,12,16,13,17,18,26,27,28,29,30,31,19,20,23,24,21,22,25/E:(7,8)(12,13)(17,18)(19,20,21,22,23,24)/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4s5;s4d6;d5s6;d3;s9;;s14;s14;s10;s11;d7s12;d8s13;d13;s8s15s21;s12;s16w23;d16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;9.2249,-.5701,0;9.0559,1.1568,0;10.6359,.4398,0;-.8675,1.5027,0;6.1642,-.5076,0;8.6405,.2415,0;10.2205,-.4755,0;10.0557,1.2606,0;.8675,1.5027,0;7.6454,.1426,0;4.3316,1.4925,0;5.1961,.9899,0;3.467,1.995,0;10.8013,-1.2896,0;10.4689,2.1713,0;0,2.0104,0;7.1408,-.7225,0;6.9804,.8915,0;6.0607,.4874,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;11.6153,-.7087,0;9.9872,-1.8704,0;11.3821,-2.1036,0;9.5583,2.5845,0;11.3796,1.758,0;10.8822,3.0819,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.0183,-1.0254,0;8.7637,1.5626,0;11.1336,.4871,0;-1.3012,1.7514,0;5.7913,-.8407,0;4.0803,1.0602,0;4.5829,1.9248,0;5.4474,1.4222,0;4.9449,.5577,0;
Duplicates	DB12207_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t1.sdf