CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12533_p0 (10301)

Formula C₁₈H₁₈ClF₅N₆O

MW 464.83

InChIKey ZUZPCOQWSYNWLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.5378

PSA 76.37

MR 103.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.2709

PM7_Total_Energy_ev -6459.7013

PM7_Electronic_Energy_ev -48474.82131

PM7_Dipole_Debye 6.24323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 417.79

PM7_COSMO_Volue_cubic_ang 480.75

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.250848416289593

OPENEYE_Name 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-~{N}-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

SMILES c1c(cc(c(c1F)c2c(n3c(ncn3)nc2Cl)NC(C)C(F)(F)F)F)OCCCNC

Canonical_SMILES CNCCCOc1cc(F)c(c(c1)F)c1c(Cl)nc2n(c1N[C@H](C(F)(F)F)C)ncn2

InChI 1/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3

InChI_3D 1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:12,13,14,15,16,1,2,3,17,5,6,7,4,9,11,10,8,18,31,26,27,28,29,30,24,19,20,23,21,22,25/E:(6,7)(11,12)(20,21)(22,23,24)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFClHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d4;d2s4;;s4;d9;s9;;;;s14;s14;s12;s17;s3d8;d3;s8d11;s8s10s20;s10s17;s13s15;s5s16;s6;s7;s18;s18;s18;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;s24;/rC:-2.6026,.4872,0;-1.7438,1.9949,0;3.2858,-.5036,0;-.8675,.4975,0;-2.6113,1.4872,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.234,2.8739,0;-7.8,.4493,0;-5.2057,.9682,0;-6.068,.4619,0;-4.3433,1.4746,0;1.734,2.0079,0;2.6001,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-6.9304,-.0444,0;-3.481,1.9809,0;-1.7306,-1.0102,0;-.0044,2.0077,0;3.1001,1.6419,0;2.1001,3.3739,0;3.4661,3.0079,0;-.8653,-1.507,0;-3.0341,.2347,0;-1.7482,2.4949,0;3.7858,-.5036,0;1.667,3.1239,0;.801,2.6239,0;.984,3.3069,0;-8.0469,.0144,0;-7.5532,.8841,0;-8.2349,.6961,0;-5.4588,1.3994,0;-4.9525,.5371,0;-5.8149,.0307,0;-6.3212,.8931,0;-4.5965,1.9057,0;-4.0902,1.0434,0;1.984,1.5749,0;.435,1.7579,0;-6.9267,-.5444,0;

Duplicates DB12533_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.sdf

Formula	C₁₈H₁₈ClF₅N₆O
MW	464.83
InChIKey	ZUZPCOQWSYNWLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.5378
PSA	76.37
MR	103.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.2709
PM7_Total_Energy_ev	-6459.7013
PM7_Electronic_Energy_ev	-48474.82131
PM7_Dipole_Debye	6.24323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	417.79
PM7_COSMO_Volue_cubic_ang	480.75
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.250848416289593
OPENEYE_Name	5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-~{N}-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES	c1c(cc(c(c1F)c2c(n3c(ncn3)nc2Cl)NC(C)C(F)(F)F)F)OCCCNC
Canonical_SMILES	CNCCCOc1cc(F)c(c(c1)F)c1c(Cl)nc2n(c1N[C@H](C(F)(F)F)C)ncn2
InChI	1/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3
InChI_3D	1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:12,13,14,15,16,1,2,3,17,5,6,7,4,9,11,10,8,18,31,26,27,28,29,30,24,19,20,23,21,22,25/E:(6,7)(11,12)(20,21)(22,23,24)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFClHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d4;d2s4;;s4;d9;s9;;;;s14;s14;s12;s17;s3d8;d3;s8d11;s8s10s20;s10s17;s13s15;s5s16;s6;s7;s18;s18;s18;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;s24;/rC:-2.6026,.4872,0;-1.7438,1.9949,0;3.2858,-.5036,0;-.8675,.4975,0;-2.6113,1.4872,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.234,2.8739,0;-7.8,.4493,0;-5.2057,.9682,0;-6.068,.4619,0;-4.3433,1.4746,0;1.734,2.0079,0;2.6001,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-6.9304,-.0444,0;-3.481,1.9809,0;-1.7306,-1.0102,0;-.0044,2.0077,0;3.1001,1.6419,0;2.1001,3.3739,0;3.4661,3.0079,0;-.8653,-1.507,0;-3.0341,.2347,0;-1.7482,2.4949,0;3.7858,-.5036,0;1.667,3.1239,0;.801,2.6239,0;.984,3.3069,0;-8.0469,.0144,0;-7.5532,.8841,0;-8.2349,.6961,0;-5.4588,1.3994,0;-4.9525,.5371,0;-5.8149,.0307,0;-6.3212,.8931,0;-4.5965,1.9057,0;-4.0902,1.0434,0;1.984,1.5749,0;.435,1.7579,0;-6.9267,-.5444,0;
Duplicates	DB12533_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p0.sdf