CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15358 (12416)

Formula C₁₈H₁₃ClF₄N₆O

MW 440.79

InChIKey CWFVVQFVGMFTBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.566

PSA 76.8

MR 100.878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.55054

PM7_Total_Energy_ev -5926.5021

PM7_Electronic_Energy_ev -43428.44095

PM7_Dipole_Debye 8.13769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 379.34

PM7_COSMO_Volue_cubic_ang 453.79

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.7985

PM7_Electronigativity_ev 5.7985

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 4.213886733926557

OPENEYE_Name [2-chloro-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-triazolo[4,5-c]pyridin-5-yl]methanone

SMILES c1cc(c(c(c1)C(F)(F)F)Cl)C(=O)N2CCc3c(nnn3c4ncc(cn4)F)C2C

Canonical_SMILES Fc1cnc(nc1)n1nnc2c1CCN([C@@H]2C)C(=O)c1cccc(c1Cl)C(F)(F)F

InChI 1/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3

InChI_3D 1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:17,1,2,3,14,15,4,5,16,8,6,7,11,9,10,13,12,18,30,26,27,28,29,19,20,21,22,24,23,25/E:(7,8)(21,22,23)(24,25)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNNOFFFFClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;d6s7;;d10;;s6;s11;s14;s10;s16;s7;s4d12;d5s12;s10;d21;s11s12s22;s13s15s16;d13;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;/rC:-3.2473,.8699,0;-2.3805,.3711,0;-4.1155,.3737,0;4.2887,2.4265,0;2.6371,2.9581,0;-2.3821,-.6341,0;-4.1171,-.6315,0;3.6141,3.1715,0;-3.2504,-1.1405,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;-4.9854,-1.1276,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-.8639,-2.507,0;3.919,4.1239,0;-4.4893,-1.9958,0;-5.4815,-.2593,0;-5.8536,-1.6236,0;-3.2519,-2.1405,0;-3.2465,1.3699,0;-1.9475,.621,0;-4.5478,.625,0;4.7772,2.5333,0;2.3015,3.3288,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;2.3742,-2.5254,0;2.3114,-3.2297,0;1.6071,-3.1669,0;

Duplicates DB15358

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.sdf

Formula	C₁₈H₁₃ClF₄N₆O
MW	440.79
InChIKey	CWFVVQFVGMFTBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.566
PSA	76.8
MR	100.878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.55054
PM7_Total_Energy_ev	-5926.5021
PM7_Electronic_Energy_ev	-43428.44095
PM7_Dipole_Debye	8.13769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	379.34
PM7_COSMO_Volue_cubic_ang	453.79
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.7985
PM7_Electronigativity_ev	5.7985
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	4.213886733926557
OPENEYE_Name	[2-chloro-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-triazolo[4,5-c]pyridin-5-yl]methanone
SMILES	c1cc(c(c(c1)C(F)(F)F)Cl)C(=O)N2CCc3c(nnn3c4ncc(cn4)F)C2C
Canonical_SMILES	Fc1cnc(nc1)n1nnc2c1CCN([C@@H]2C)C(=O)c1cccc(c1Cl)C(F)(F)F
InChI	1/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3
InChI_3D	1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:17,1,2,3,14,15,4,5,16,8,6,7,11,9,10,13,12,18,30,26,27,28,29,19,20,21,22,24,23,25/E:(7,8)(21,22,23)(24,25)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNNOFFFFClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;d6s7;;d10;;s6;s11;s14;s10;s16;s7;s4d12;d5s12;s10;d21;s11s12s22;s13s15s16;d13;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;/rC:-3.2473,.8699,0;-2.3805,.3711,0;-4.1155,.3737,0;4.2887,2.4265,0;2.6371,2.9581,0;-2.3821,-.6341,0;-4.1171,-.6315,0;3.6141,3.1715,0;-3.2504,-1.1405,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;-4.9854,-1.1276,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-.8639,-2.507,0;3.919,4.1239,0;-4.4893,-1.9958,0;-5.4815,-.2593,0;-5.8536,-1.6236,0;-3.2519,-2.1405,0;-3.2465,1.3699,0;-1.9475,.621,0;-4.5478,.625,0;4.7772,2.5333,0;2.3015,3.3288,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;2.3742,-2.5254,0;2.3114,-3.2297,0;1.6071,-3.1669,0;
Duplicates	DB15358
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15358.sdf