CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16153 (12870)

Formula C₁₇H₁₀F₆N₆O

MW 428.3

InChIKey JFBAVWVBLRIWHM-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.9564

PSA 99.58

MR 90.4324

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.90518

PM7_Total_Energy_ev -6428.72507

PM7_Electronic_Energy_ev -43841.91424

PM7_Dipole_Debye 5.19421

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -1.862

PM7_COSMO_Area_square_ang 372.4

PM7_COSMO_Volue_cubic_ang 437.44

PM7_Electron_Affinity_ev 1.862

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.9765

PM7_Electronigativity_ev 5.9765

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 4.340570209016891

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-yl-prop-2-enamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C(c3cncnc3)C(=O)N

Canonical_SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cncnc1

InChI 1/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/f/h24H2

InChI_3D 1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,8,9,10,11,14,15,12,16,17,25,26,27,28,29,30,23,18,19,20,21,22,24/E:(1,2)(4,5)(11,12)(16,17)(18,19,20,21,22,23)(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;;;;;;d1s2;d4s5;s1d3;d2s3;s8;;s9w13;s14;s10;s11;s4d6;d5s6;d7s12;d12;s7s13s21;s15;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s23;s23;/rC:-5.7347,-3.1019,0;-4.1516,-3.8121,0;-5.558,-4.828,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.1616,-.4756,0;-4.7401,-2.9972,0;;-6.1466,-4.0131,0;-4.5575,-4.7316,0;-4.3321,-2.0843,0;-2.381,-.3783,0;-1.5143,-.8771,0;-1.513,-1.8771,0;-7.1416,-4.1134,0;-3.972,-5.5423,0;.8674,1.5126,0;1.7348,0,0;-4.8328,-1.2169,0;-3.3519,-1.8785,0;-3.2464,-.8795,0;-.6462,-2.3759,0;-2.3783,-2.3783,0;-7.0413,-5.1084,0;-7.2419,-3.1185,0;-8.1365,-4.2137,0;-3.1614,-4.9568,0;-4.7827,-6.1278,0;-3.3865,-6.353,0;-6.0274,-2.6965,0;-3.6543,-3.7598,0;-5.764,-5.2836,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.2657,.0134,0;-2.3817,.1217,0;-.2136,-2.1253,0;-.6455,-2.8759,0;

Duplicates DB16153

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.sdf

Formula	C₁₇H₁₀F₆N₆O
MW	428.3
InChIKey	JFBAVWVBLRIWHM-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.9564
PSA	99.58
MR	90.4324
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.90518
PM7_Total_Energy_ev	-6428.72507
PM7_Electronic_Energy_ev	-43841.91424
PM7_Dipole_Debye	5.19421
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-1.862
PM7_COSMO_Area_square_ang	372.4
PM7_COSMO_Volue_cubic_ang	437.44
PM7_Electron_Affinity_ev	1.862
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.9765
PM7_Electronigativity_ev	5.9765
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	4.340570209016891
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-yl-prop-2-enamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C(c3cncnc3)C(=O)N
Canonical_SMILES	NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cncnc1
InChI	1/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/f/h24H2
InChI_3D	1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,8,9,10,11,14,15,12,16,17,25,26,27,28,29,30,23,18,19,20,21,22,24/E:(1,2)(4,5)(11,12)(16,17)(18,19,20,21,22,23)(25,26)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;;;;;;d1s2;d4s5;s1d3;d2s3;s8;;s9w13;s14;s10;s11;s4d6;d5s6;d7s12;d12;s7s13s21;s15;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s23;s23;/rC:-5.7347,-3.1019,0;-4.1516,-3.8121,0;-5.558,-4.828,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.1616,-.4756,0;-4.7401,-2.9972,0;;-6.1466,-4.0131,0;-4.5575,-4.7316,0;-4.3321,-2.0843,0;-2.381,-.3783,0;-1.5143,-.8771,0;-1.513,-1.8771,0;-7.1416,-4.1134,0;-3.972,-5.5423,0;.8674,1.5126,0;1.7348,0,0;-4.8328,-1.2169,0;-3.3519,-1.8785,0;-3.2464,-.8795,0;-.6462,-2.3759,0;-2.3783,-2.3783,0;-7.0413,-5.1084,0;-7.2419,-3.1185,0;-8.1365,-4.2137,0;-3.1614,-4.9568,0;-4.7827,-6.1278,0;-3.3865,-6.353,0;-6.0274,-2.6965,0;-3.6543,-3.7598,0;-5.764,-5.2836,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.2657,.0134,0;-2.3817,.1217,0;-.2136,-2.1253,0;-.6455,-2.8759,0;
Duplicates	DB16153
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16153.sdf