CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12690_p0 (10473)

Formula C₂₁H₁₉F₄N₇

MW 445.43

InChIKey FYXRSVDHGLUMHB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.3603

PSA 75.52

MR 113.063

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.41878

PM7_Total_Energy_ev -6000.52953

PM7_Electronic_Energy_ev -45726.3162

PM7_Dipole_Debye 10.07145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 480.98

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 3.0466550048590864

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

SMILES c1cc(c(cc1c2cn(c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4)C)C(F)(F)F)F

Canonical_SMILES Cn1cc(nc1C1CCN(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)/f/h30H

InChI_3D 1S/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)

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:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:4.1617,4.7346,0;5.1368,4.9787,0;3.7404,6.4177,0;1.8258,-.1969,0;1.7308,5.8535,0;-.868,-1.5137,0;.868,-.5079,0;3.4684,5.4553,0;4.7155,6.6618,0;5.4186,5.9436,0;2.4984,5.2125,0;.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;-.0459,5.703,0;4.9873,7.6241,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;2.1229,4.2841,0;1.8258,-1.8263,0;.8806,5.3267,0;0,1,0;6.3887,6.1864,0;5.9497,7.3523,0;4.025,7.896,0;5.2592,8.5865,0;4.0237,4.2541,0;5.4834,4.6184,0;3.3922,6.7765,0;1.9803,.2786,0;1.7661,6.3523,0;-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;.1423,6.1663,0;-.2341,5.2398,0;-.5091,5.8912,0;1.9803,-2.3018,0;

Duplicates DB12690_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.sdf

Formula	C₂₁H₁₉F₄N₇
MW	445.43
InChIKey	FYXRSVDHGLUMHB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.3603
PSA	75.52
MR	113.063
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.41878
PM7_Total_Energy_ev	-6000.52953
PM7_Electronic_Energy_ev	-45726.3162
PM7_Dipole_Debye	10.07145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	480.98
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	3.0466550048590864
OPENEYE_Name	4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-2-yl]-1-piperidyl]-1~{H}-pyrazolo[5,4-d]pyrimidine
SMILES	c1cc(c(cc1c2cn(c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4)C)C(F)(F)F)F
Canonical_SMILES	Cn1cc(nc1C1CCN(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)/f/h30H
InChI_3D	1S/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)
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:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFFHHHHHHHHHHHHHHHHHHH/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;/rC:4.1617,4.7346,0;5.1368,4.9787,0;3.7404,6.4177,0;1.8258,-.1969,0;1.7308,5.8535,0;-.868,-1.5137,0;.868,-.5079,0;3.4684,5.4553,0;4.7155,6.6618,0;5.4186,5.9436,0;2.4984,5.2125,0;.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;-.0459,5.703,0;4.9873,7.6241,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;2.1229,4.2841,0;1.8258,-1.8263,0;.8806,5.3267,0;0,1,0;6.3887,6.1864,0;5.9497,7.3523,0;4.025,7.896,0;5.2592,8.5865,0;4.0237,4.2541,0;5.4834,4.6184,0;3.3922,6.7765,0;1.9803,.2786,0;1.7661,6.3523,0;-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;.1423,6.1663,0;-.2341,5.2398,0;-.5091,5.8912,0;1.9803,-2.3018,0;
Duplicates	DB12690_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12690_p0.sdf