CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12533_p7 (10302)

Formula C₁₈H₁₉ClF₅N₆O

MW 465.84

InChIKey ZUZPCOQWSYNWLU-PNIAFISGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.1207

PSA 80.95

MR 105.227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.333

PM7_Total_Energy_ev -6466.35167

PM7_Electronic_Energy_ev -48839.44725

PM7_Dipole_Debye 43.64491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.148

PM7_LUMO_Energy_ev -4.48

PM7_COSMO_Area_square_ang 420.37

PM7_COSMO_Volue_cubic_ang 484.83

PM7_Electron_Affinity_ev 4.48

PM7_Ionization_Energy_ev 11.148

PM7_Energy_Gap_ev 6.668

PM7_Global_Hardness_ev 3.334

PM7_Global_Softness_ev 0.29994001199760045

PM7_Chemical_Potential_ev -7.814

PM7_Electronigativity_ev 7.814

PM7_Back_Donation_Energy_ev -0.8335

PM7_Electrophilicity_ev 9.15695800839832

OPENEYE_Name 3-[4-[5-chloro-7-[[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoro-phenoxy]propyl-methyl-ammonium

SMILES c1c(cc(c(c1F)c2c(n3c(ncn3)nc2Cl)NC(C)C(F)(F)F)F)OCCC[NH2+]C

Canonical_SMILES C[NH2+]CCCOc1cc(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/p+1/fC18H19ClF5N6O/h25H/q+1

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/p+1/t9-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFFClHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-3.2532,.8603,0;-2.3944,2.368,0;3.2858,-.5036,0;-1.5181,.8706,0;-3.2619,1.8603,0;-2.3857,.3629,0;-1.518,1.8757,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.234,2.8739,0;-8.4433,-.1776,0;-5.8563,1.3413,0;-6.7186,.835,0;-4.9939,1.8477,0;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;-7.581,.3287,0;-4.1316,2.354,0;-2.3812,-.6371,0;-.655,2.3808,0;3.1001,1.6419,0;2.1001,3.3739,0;3.4661,3.0079,0;-.8653,-1.507,0;-3.6847,.6078,0;-2.3988,2.868,0;3.7858,-.5036,0;1.667,3.1239,0;.801,2.6239,0;.984,3.3069,0;-8.1902,-.6088,0;-8.6965,.2536,0;-8.8745,-.4308,0;-6.1095,1.7725,0;-5.6031,.9102,0;-6.4655,.4039,0;-6.9718,1.2662,0;-5.2471,2.2788,0;-4.7408,1.4165,0;1.984,1.5749,0;.435,1.7579,0;-7.8341,.7599,0;-7.3278,-.1025,0;

Duplicates DB12533_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.sdf

Formula	C₁₈H₁₉ClF₅N₆O
MW	465.84
InChIKey	ZUZPCOQWSYNWLU-PNIAFISGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.1207
PSA	80.95
MR	105.227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.333
PM7_Total_Energy_ev	-6466.35167
PM7_Electronic_Energy_ev	-48839.44725
PM7_Dipole_Debye	43.64491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.148
PM7_LUMO_Energy_ev	-4.48
PM7_COSMO_Area_square_ang	420.37
PM7_COSMO_Volue_cubic_ang	484.83
PM7_Electron_Affinity_ev	4.48
PM7_Ionization_Energy_ev	11.148
PM7_Energy_Gap_ev	6.668
PM7_Global_Hardness_ev	3.334
PM7_Global_Softness_ev	0.29994001199760045
PM7_Chemical_Potential_ev	-7.814
PM7_Electronigativity_ev	7.814
PM7_Back_Donation_Energy_ev	-0.8335
PM7_Electrophilicity_ev	9.15695800839832
OPENEYE_Name	3-[4-[5-chloro-7-[[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoro-phenoxy]propyl-methyl-ammonium
SMILES	c1c(cc(c(c1F)c2c(n3c(ncn3)nc2Cl)NC(C)C(F)(F)F)F)OCCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCOc1cc(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/p+1/fC18H19ClF5N6O/h25H/q+1
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/p+1/t9-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFFClHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-3.2532,.8603,0;-2.3944,2.368,0;3.2858,-.5036,0;-1.5181,.8706,0;-3.2619,1.8603,0;-2.3857,.3629,0;-1.518,1.8757,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.234,2.8739,0;-8.4433,-.1776,0;-5.8563,1.3413,0;-6.7186,.835,0;-4.9939,1.8477,0;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;-7.581,.3287,0;-4.1316,2.354,0;-2.3812,-.6371,0;-.655,2.3808,0;3.1001,1.6419,0;2.1001,3.3739,0;3.4661,3.0079,0;-.8653,-1.507,0;-3.6847,.6078,0;-2.3988,2.868,0;3.7858,-.5036,0;1.667,3.1239,0;.801,2.6239,0;.984,3.3069,0;-8.1902,-.6088,0;-8.6965,.2536,0;-8.8745,-.4308,0;-6.1095,1.7725,0;-5.6031,.9102,0;-6.4655,.4039,0;-6.9718,1.2662,0;-5.2471,2.2788,0;-4.7408,1.4165,0;1.984,1.5749,0;.435,1.7579,0;-7.8341,.7599,0;-7.3278,-.1025,0;
Duplicates	DB12533_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12533_p7.sdf