CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08445_p7 (8049)

Formula C₂₀H₁₉F₃N₅O

MW 402.4

InChIKey IFKWHPAWYJARQJ-DOLUQQFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.2438

PSA 78.78

MR 104.723

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.57058

PM7_Total_Energy_ev -5327.86779

PM7_Electronic_Energy_ev -39002.00134

PM7_Dipole_Debye 17.23352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.355

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 397.24

PM7_COSMO_Volue_cubic_ang 442.41

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 11.355

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.72

PM7_Electronigativity_ev 7.72

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 8.197854195323247

OPENEYE_Name [(1~{R},3~{R},4~{S})-1-[6-(6-methoxy-3-pyridyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]ammonium

SMILES c1cc(ncc1c2cc(ncn2)N3CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)OC

Canonical_SMILES COc1ccc(cn1)c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)[NH3+]

InChI 1/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/p+1/fC20H19F3N5O/h24H/q+1

InChI_3D 1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/p+1/t13-,17+/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,16,17,7,8,9,18,11,10,12,19,13,14,15,28,27,29,25,21,22,23,24,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3;s3;d4s9;s4d10;d5s8;s5;s2;;;s9s16;s17s18;;s6d15;d7s13;s7d14;s14s16s17;s19;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;s25;/rC:;-.8675,.4975,0;4.5357,3.9465,0;5.8682,5.445,0;2.6025,.5,0;.8675,1.5027,0;2.6024,-1.5049,0;.8675,.4975,0;5.5155,3.7461,0;4.2206,4.9011,0;6.1833,4.4905,0;4.8852,5.6551,0;1.7328,-.0038,0;3.4679,-.0011,0;-.8675,1.5027,0;5.0872,1.8709,0;5.9013,.4706,0;6.0641,2.0843,0;6.5674,1.2185,0;-2.3886,3.3732,0;0,2.0104,0;1.7284,-1.0087,0;3.4721,-1.0011,0;4.9822,.8761,0;7.7443,-.0767,0;-2.3856,2.3732,0;3.2409,5.1015,0;7.1621,4.2857,0;4.5717,6.6047,0;0,-.5,0;-1.3001,.2469,0;4.2035,3.5729,0;6.2021,5.8172,0;2.6025,1,0;1.3012,1.7514,0;2.6045,-2.0049,0;5.0332,2.368,0;4.5872,1.8702,0;5.653,.0365,0;6.3071,.1786,0;6.5201,2.2894,0;6.9708,1.5139,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.1144,.2596,0;7.3743,-.4129,0;8.0806,-.4467,0;

Duplicates DB08445_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.sdf

Formula	C₂₀H₁₉F₃N₅O
MW	402.4
InChIKey	IFKWHPAWYJARQJ-DOLUQQFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.2438
PSA	78.78
MR	104.723
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.57058
PM7_Total_Energy_ev	-5327.86779
PM7_Electronic_Energy_ev	-39002.00134
PM7_Dipole_Debye	17.23352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.355
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	397.24
PM7_COSMO_Volue_cubic_ang	442.41
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	11.355
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.72
PM7_Electronigativity_ev	7.72
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	8.197854195323247
OPENEYE_Name	[(1~{R},3~{R},4~{S})-1-[6-(6-methoxy-3-pyridyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]ammonium
SMILES	c1cc(ncc1c2cc(ncn2)N3CC(C(C3)[NH3+])c4cc(c(cc4F)F)F)OC
Canonical_SMILES	COc1ccc(cn1)c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)[NH3+]
InChI	1/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/p+1/fC20H19F3N5O/h24H/q+1
InChI_3D	1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/p+1/t13-,17+/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,16,17,7,8,9,18,11,10,12,19,13,14,15,28,27,29,25,21,22,23,24,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3;s3;d4s9;s4d10;d5s8;s5;s2;;;s9s16;s17s18;;s6d15;d7s13;s7d14;s14s16s17;s19;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;s25;/rC:;-.8675,.4975,0;4.5357,3.9465,0;5.8682,5.445,0;2.6025,.5,0;.8675,1.5027,0;2.6024,-1.5049,0;.8675,.4975,0;5.5155,3.7461,0;4.2206,4.9011,0;6.1833,4.4905,0;4.8852,5.6551,0;1.7328,-.0038,0;3.4679,-.0011,0;-.8675,1.5027,0;5.0872,1.8709,0;5.9013,.4706,0;6.0641,2.0843,0;6.5674,1.2185,0;-2.3886,3.3732,0;0,2.0104,0;1.7284,-1.0087,0;3.4721,-1.0011,0;4.9822,.8761,0;7.7443,-.0767,0;-2.3856,2.3732,0;3.2409,5.1015,0;7.1621,4.2857,0;4.5717,6.6047,0;0,-.5,0;-1.3001,.2469,0;4.2035,3.5729,0;6.2021,5.8172,0;2.6025,1,0;1.3012,1.7514,0;2.6045,-2.0049,0;5.0332,2.368,0;4.5872,1.8702,0;5.653,.0365,0;6.3071,.1786,0;6.5201,2.2894,0;6.9708,1.5139,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.1144,.2596,0;7.3743,-.4129,0;8.0806,-.4467,0;
Duplicates	DB08445_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p7.sdf