CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11942_t1 (9662)

Formula C₁₇H₁₁F₆N₇O

MW 443.32

InChIKey LYIKHPYWFJVNTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.4733

PSA 98.28

MR 92.029

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.91731

PM7_Total_Energy_ev -6626.34079

PM7_Electronic_Energy_ev -48339.38125

PM7_Dipole_Debye 5.53767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.157

PM7_LUMO_Energy_ev -2.192

PM7_COSMO_Area_square_ang 363.2

PM7_COSMO_Volue_cubic_ang 454.64

PM7_Electron_Affinity_ev 2.192

PM7_Ionization_Energy_ev 10.157

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -6.1745

PM7_Electronigativity_ev 6.1745

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 4.786497206528562

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

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCC(=O)N=Nc3cnccn3

Canonical_SMILES O=C(CCn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N=N/c1cnccn1

InChI 1/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2

InChI_3D 1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2/b28-27+

AuxInfo 1/0/N:13,4,5,14,1,2,3,6,7,8,9,10,11,15,12,16,17,26,27,28,29,30,31,18,19,20,23,24,21,22,25/E:(5,6)(11,12)(16,17)(18,19,20,21,22,23)/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHH/rB:;;;d4;;;d1s2;s1d3;d2s3;s6;s8;;s13;s13;s9;s10;s4d6;s5d11;d7s12;d12;s7s14s21;s11;s15w23;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;/rC:10.0923,-1.0672,0;9.9232,.6597,0;11.5032,-.0572,0;;0,1.0051,0;1.7348,0,0;7.0316,-1.0049,0;9.5079,-.2557,0;11.0879,-.9726,0;10.923,.7636,0;1.7348,1.0051,0;8.5128,-.3546,0;5.1989,.9951,0;6.0635,.4926,0;4.3343,1.4976,0;11.6687,-1.7866,0;11.3362,1.6742,0;.8674,-.4976,0;.8674,1.5126,0;8.0082,-1.2197,0;7.8477,.3943,0;6.928,-.0099,0;2.6023,1.5026,0;3.4668,1.0001,0;4.3372,2.4976,0;12.4827,-1.2057,0;10.8547,-2.3674,0;12.2496,-2.6006,0;10.4256,2.0874,0;12.2468,1.2611,0;11.7494,2.5849,0;9.8857,-1.5225,0;9.631,1.0654,0;12.001,-.0099,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.6587,-1.338,0;4.9476,.5628,0;5.4501,1.4274,0;6.3147,.9249,0;5.8122,.0603,0;

Duplicates DB11942_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.sdf

Formula	C₁₇H₁₁F₆N₇O
MW	443.32
InChIKey	LYIKHPYWFJVNTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.4733
PSA	98.28
MR	92.029
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.91731
PM7_Total_Energy_ev	-6626.34079
PM7_Electronic_Energy_ev	-48339.38125
PM7_Dipole_Debye	5.53767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.157
PM7_LUMO_Energy_ev	-2.192
PM7_COSMO_Area_square_ang	363.2
PM7_COSMO_Volue_cubic_ang	454.64
PM7_Electron_Affinity_ev	2.192
PM7_Ionization_Energy_ev	10.157
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-6.1745
PM7_Electronigativity_ev	6.1745
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	4.786497206528562
OPENEYE_Name	(~{N}~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-pyrazin-2-ylimino-propanamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCC(=O)N=Nc3cnccn3
Canonical_SMILES	O=C(CCn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N=N/c1cnccn1
InChI	1/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2
InChI_3D	1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2/b28-27+
AuxInfo	1/0/N:13,4,5,14,1,2,3,6,7,8,9,10,11,15,12,16,17,26,27,28,29,30,31,18,19,20,23,24,21,22,25/E:(5,6)(11,12)(16,17)(18,19,20,21,22,23)/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHH/rB:;;;d4;;;d1s2;s1d3;d2s3;s6;s8;;s13;s13;s9;s10;s4d6;s5d11;d7s12;d12;s7s14s21;s11;s15w23;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;/rC:10.0923,-1.0672,0;9.9232,.6597,0;11.5032,-.0572,0;;0,1.0051,0;1.7348,0,0;7.0316,-1.0049,0;9.5079,-.2557,0;11.0879,-.9726,0;10.923,.7636,0;1.7348,1.0051,0;8.5128,-.3546,0;5.1989,.9951,0;6.0635,.4926,0;4.3343,1.4976,0;11.6687,-1.7866,0;11.3362,1.6742,0;.8674,-.4976,0;.8674,1.5126,0;8.0082,-1.2197,0;7.8477,.3943,0;6.928,-.0099,0;2.6023,1.5026,0;3.4668,1.0001,0;4.3372,2.4976,0;12.4827,-1.2057,0;10.8547,-2.3674,0;12.2496,-2.6006,0;10.4256,2.0874,0;12.2468,1.2611,0;11.7494,2.5849,0;9.8857,-1.5225,0;9.631,1.0654,0;12.001,-.0099,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.6587,-1.338,0;4.9476,.5628,0;5.4501,1.4274,0;6.3147,.9249,0;5.8122,.0603,0;
Duplicates	DB11942_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t1.sdf