CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12690_p7 (10474)

Formula C₂₁H₂₀F₄N₇

MW 446.44

InChIKey FYXRSVDHGLUMHB-FMNJORSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.5745

PSA 78.42

MR 114.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.62341

PM7_Total_Energy_ev -6007.51249

PM7_Electronic_Energy_ev -46089.91525

PM7_Dipole_Debye 15.97053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.386

PM7_LUMO_Energy_ev -4.598

PM7_COSMO_Area_square_ang 426.39

PM7_COSMO_Volue_cubic_ang 487.84

PM7_Electron_Affinity_ev 4.598

PM7_Ionization_Energy_ev 11.386

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -7.992

PM7_Electronigativity_ev 7.992

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 9.409555686505598

OPENEYE_Name 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-3-ium-2-yl]-1-piperidyl]-1~{H}-pyrazolo[5,4-d]pyrimidine

SMILES c1cc(c(cc1c2cn(c([nH+]2)C3CCN(CC3)c4c5cn[nH]c5ncn4)C)C(F)(F)F)F

Canonical_SMILES Cn1cc([nH]c1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1ccc(c(c1)C(F)(F)F)F

InChI 1/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)/p+1/fC21H20F4N7/h29-30H/q+1

InChI_3D 1S/C21H20F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12,29H,4-7H2,1H3,(H,26,27,28,30)

AuxInfo 1/1/N:20,1,2,15,16,17,18,3,4,5,6,19,8,7,9,10,11,12,14,13,21,29,30,31,32,23,24,22,25,26,27,28/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NNNFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s1d3;s3;s2d9;d5s8;d7;s7;;;;s15;s16;s14s15s16;;s9;d4;d6s12;s6d13;s11d14;s12s22;s5s14s20;s13s17s18;s10;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s26;s25;/rC:-3.735,6.4208,0;-4.7097,6.6666,0;-4.1593,4.7385,0;1.8258,-.1969,0;-1.7293,5.8566,0;-.868,-1.5137,0;.868,-.5079,0;-3.4647,5.458,0;-5.134,4.9843,0;-5.4141,5.9496,0;-2.4951,5.2135,0;.868,-1.515,0;;-1.1236,4.3521,0;.8675,2.5129,0;-.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;0,3.0104,0;.0464,5.6975,0;-5.8284,4.2647,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-2.1257,4.2839,0;1.8258,-1.8263,0;-.8813,5.3239,0;0,1,0;-6.3838,6.1941,0;-6.5479,4.9592,0;-5.1089,3.5703,0;-6.5229,3.5452,0;-3.3862,6.779,0;-4.8448,7.148,0;-4.022,4.2577,0;1.9803,.2786,0;-1.7637,6.3554,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-1.36,2.4266,0;-1.0376,2.9831,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;.321,3.3937,0;.2331,5.2337,0;-.1404,6.1613,0;.5102,5.8843,0;1.9803,-2.3018,0;-2.3923,3.8609,0;

Duplicates DB12690_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.sdf

Formula	C₂₁H₂₀F₄N₇
MW	446.44
InChIKey	FYXRSVDHGLUMHB-FMNJORSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.5745
PSA	78.42
MR	114.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.62341
PM7_Total_Energy_ev	-6007.51249
PM7_Electronic_Energy_ev	-46089.91525
PM7_Dipole_Debye	15.97053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.386
PM7_LUMO_Energy_ev	-4.598
PM7_COSMO_Area_square_ang	426.39
PM7_COSMO_Volue_cubic_ang	487.84
PM7_Electron_Affinity_ev	4.598
PM7_Ionization_Energy_ev	11.386
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-7.992
PM7_Electronigativity_ev	7.992
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	9.409555686505598
OPENEYE_Name	4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-3-ium-2-yl]-1-piperidyl]-1~{H}-pyrazolo[5,4-d]pyrimidine
SMILES	c1cc(c(cc1c2cn(c([nH+]2)C3CCN(CC3)c4c5cn[nH]c5ncn4)C)C(F)(F)F)F
Canonical_SMILES	Cn1cc([nH]c1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1ccc(c(c1)C(F)(F)F)F
InChI	1/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)/p+1/fC21H20F4N7/h29-30H/q+1
InChI_3D	1S/C21H20F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12,29H,4-7H2,1H3,(H,26,27,28,30)
AuxInfo	1/1/N:20,1,2,15,16,17,18,3,4,5,6,19,8,7,9,10,11,12,14,13,21,29,30,31,32,23,24,22,25,26,27,28/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NNNFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s1d3;s3;s2d9;d5s8;d7;s7;;;;s15;s16;s14s15s16;;s9;d4;d6s12;s6d13;s11d14;s12s22;s5s14s20;s13s17s18;s10;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s26;s25;/rC:-3.735,6.4208,0;-4.7097,6.6666,0;-4.1593,4.7385,0;1.8258,-.1969,0;-1.7293,5.8566,0;-.868,-1.5137,0;.868,-.5079,0;-3.4647,5.458,0;-5.134,4.9843,0;-5.4141,5.9496,0;-2.4951,5.2135,0;.868,-1.515,0;;-1.1236,4.3521,0;.8675,2.5129,0;-.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;0,3.0104,0;.0464,5.6975,0;-5.8284,4.2647,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-2.1257,4.2839,0;1.8258,-1.8263,0;-.8813,5.3239,0;0,1,0;-6.3838,6.1941,0;-6.5479,4.9592,0;-5.1089,3.5703,0;-6.5229,3.5452,0;-3.3862,6.779,0;-4.8448,7.148,0;-4.022,4.2577,0;1.9803,.2786,0;-1.7637,6.3554,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-1.36,2.4266,0;-1.0376,2.9831,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;.321,3.3937,0;.2331,5.2337,0;-.1404,6.1613,0;.5102,5.8843,0;1.9803,-2.3018,0;-2.3923,3.8609,0;
Duplicates	DB12690_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p7.sdf