CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11910_p0 (9633)

Formula C₂₃H₂₄F₃N₃O₂

MW 431.46

InChIKey DDDZBLNULGDPGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.5155

PSA 47.36

MR 117.339

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.26723

PM7_Total_Energy_ev -5695.27486

PM7_Electronic_Energy_ev -43891.60842

PM7_Dipole_Debye 5.42607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 433.15

PM7_COSMO_Volue_cubic_ang 494.23

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.184496773987479

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

SMILES c1cc(c2c(c1)nc(n(c2=O)c3ccc(cc3)OCCCN4CCCC4)C)C(F)(F)F

Canonical_SMILES Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCCN1CCCC1)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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;12.6484,-.0434,0;12.149,.8247,0;11.9762,-.7837,0;11.1685,.6204,0;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;11.0615,-.3785,0;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;13.0536,.2495,0;12.9817,-.4161,0;11.996,1.3007,0;12.6063,1.027,0;12.38,-1.0785,0;11.7261,-1.2166,0;10.6685,.6217,0;11.1179,1.1178,0;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;

Duplicates DB11910_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.sdf

Formula	C₂₃H₂₄F₃N₃O₂
MW	431.46
InChIKey	DDDZBLNULGDPGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.5155
PSA	47.36
MR	117.339
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.26723
PM7_Total_Energy_ev	-5695.27486
PM7_Electronic_Energy_ev	-43891.60842
PM7_Dipole_Debye	5.42607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	433.15
PM7_COSMO_Volue_cubic_ang	494.23
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.184496773987479
OPENEYE_Name	2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
SMILES	c1cc(c2c(c1)nc(n(c2=O)c3ccc(cc3)OCCCN4CCCC4)C)C(F)(F)F
Canonical_SMILES	Cc1nc2cccc(c2c(=O)n1c1ccc(cc1)OCCCN1CCCC1)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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;12.6484,-.0434,0;12.149,.8247,0;11.9762,-.7837,0;11.1685,.6204,0;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;11.0615,-.3785,0;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;13.0536,.2495,0;12.9817,-.4161,0;11.996,1.3007,0;12.6063,1.027,0;12.38,-1.0785,0;11.7261,-1.2166,0;10.6685,.6217,0;11.1179,1.1178,0;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;
Duplicates	DB11910_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11910_p0.sdf