CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11910_p7 (9634)

Formula C₂₃H₂₅F₃N₃O₂

MW 432.47

InChIKey DDDZBLNULGDPGA-SZZCIGNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.7297

PSA 48.56

MR 118.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.29415

PM7_Total_Energy_ev -5702.44093

PM7_Electronic_Energy_ev -44357.59396

PM7_Dipole_Debye 37.14641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 434.7

PM7_COSMO_Volue_cubic_ang 494.62

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -7.3425

PM7_Electronigativity_ev 7.3425

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 8.021470949263502

OPENEYE_Name 2-methyl-3-[4-(3-pyrrolidin-1-ium-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one

SMILES c1cc(c2c(c1)nc(n(c2=O)c3ccc(cc3)OCCC[NH+]4CCCC4)C)C(F)(F)F

Canonical_SMILES Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCC[NH+]1CCCC1)C(F)(F)F

InChI 1/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3/p+1/fC23H25F3N3O2/h28H/q+1

InChI_3D 1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3/p+1

AuxInfo 1/1/N:19,15,16,1,20,2,3,4,5,6,7,17,18,21,22,14,11,12,9,10,8,13,23,29,30,31,24,26,25,27,28/E:(2,3)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;s8;;;s15;s15;s16;s14;;s20;s20;s9;s10d14;s11s13s14;s17s18s21;d13;s12s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:0,1.0056,0;;.8679,1.5135,0;5.8549,-.3704,0;4.9873,-1.8728,0;6.7254,-.873,0;5.8578,-2.3755,0;1.7371,0,0;.8679,-.4977,0;1.7358,1.0056,0;4.9903,-.8728,0;6.7313,-1.8781,0;2.6038,-.4989,0;3.4735,1.0079,0;13.114,-.8172,0;13.3244,.1619,0;12.119,-.9169,0;12.4594,.6667,0;4.3394,1.5082,0;9.3294,-1.3783,0;10.1954,-.8784,0;8.4633,-1.8783,0;.8673,-2.2477,0;2.6012,1.5123,0;3.4748,.0023,0;11.711,-.0035,0;2.6037,-1.4989,0;7.5973,-2.3782,0;1.8673,-2.248,0;-.1327,-2.2474,0;.867,-3.2477,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;5.8542,.1296,0;4.5539,-2.1222,0;7.1577,-.6218,0;5.8563,-2.8755,0;13.6111,-.8711,0;13.112,-1.3172,0;13.5295,.6179,0;13.7995,.0059,0;12.2216,-1.4063,0;11.6434,-1.071,0;12.0889,1.0025,0;12.7549,1.0701,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;9.5793,-1.8114,0;9.0794,-.9453,0;9.9455,-.4454,0;10.4454,-1.3114,0;8.7133,-2.3113,0;8.2133,-1.4452,0;11.4177,.4014,0;

Duplicates DB11910_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.sdf

Formula	C₂₃H₂₅F₃N₃O₂
MW	432.47
InChIKey	DDDZBLNULGDPGA-SZZCIGNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.7297
PSA	48.56
MR	118.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.29415
PM7_Total_Energy_ev	-5702.44093
PM7_Electronic_Energy_ev	-44357.59396
PM7_Dipole_Debye	37.14641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	434.7
PM7_COSMO_Volue_cubic_ang	494.62
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-7.3425
PM7_Electronigativity_ev	7.3425
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	8.021470949263502
OPENEYE_Name	2-methyl-3-[4-(3-pyrrolidin-1-ium-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
SMILES	c1cc(c2c(c1)nc(n(c2=O)c3ccc(cc3)OCCC[NH+]4CCCC4)C)C(F)(F)F
Canonical_SMILES	Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCC[NH+]1CCCC1)C(F)(F)F
InChI	1/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3/p+1/fC23H25F3N3O2/h28H/q+1
InChI_3D	1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3/p+1
AuxInfo	1/1/N:19,15,16,1,20,2,3,4,5,6,7,17,18,21,22,14,11,12,9,10,8,13,23,29,30,31,24,26,25,27,28/E:(2,3)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;s8;;;s15;s15;s16;s14;;s20;s20;s9;s10d14;s11s13s14;s17s18s21;d13;s12s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:0,1.0056,0;;.8679,1.5135,0;5.8549,-.3704,0;4.9873,-1.8728,0;6.7254,-.873,0;5.8578,-2.3755,0;1.7371,0,0;.8679,-.4977,0;1.7358,1.0056,0;4.9903,-.8728,0;6.7313,-1.8781,0;2.6038,-.4989,0;3.4735,1.0079,0;13.114,-.8172,0;13.3244,.1619,0;12.119,-.9169,0;12.4594,.6667,0;4.3394,1.5082,0;9.3294,-1.3783,0;10.1954,-.8784,0;8.4633,-1.8783,0;.8673,-2.2477,0;2.6012,1.5123,0;3.4748,.0023,0;11.711,-.0035,0;2.6037,-1.4989,0;7.5973,-2.3782,0;1.8673,-2.248,0;-.1327,-2.2474,0;.867,-3.2477,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;5.8542,.1296,0;4.5539,-2.1222,0;7.1577,-.6218,0;5.8563,-2.8755,0;13.6111,-.8711,0;13.112,-1.3172,0;13.5295,.6179,0;13.7995,.0059,0;12.2216,-1.4063,0;11.6434,-1.071,0;12.0889,1.0025,0;12.7549,1.0701,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;9.5793,-1.8114,0;9.0794,-.9453,0;9.9455,-.4454,0;10.4454,-1.3114,0;8.7133,-2.3113,0;8.2133,-1.4452,0;11.4177,.4014,0;
Duplicates	DB11910_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p7.sdf