CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11852 (9573)

Formula C₂₅H₁₄F₇N₅

MW 517.42

InChIKey XBEQSQDCBSKCHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.96

logP 6.7803

PSA 56.49

MR 119.701

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.16712

PM7_Total_Energy_ev -7447.65296

PM7_Electronic_Energy_ev -55268.58448

PM7_Dipole_Debye 8.21611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.876

PM7_COSMO_Area_square_ang 462.34

PM7_COSMO_Volue_cubic_ang 535.77

PM7_Electron_Affinity_ev 1.876

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 4.143806324110672

OPENEYE_Name 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine

SMILES c1ccc(c(c1)c2nc-3cn(ccc3n2)Cc4ccc(nn4)c5ccc(cc5C(F)(F)F)C(F)(F)F)F

Canonical_SMILES Fc1ccccc1c1nc2c(n1)cn(cc2)Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2

InChI_3D 1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2

AuxInfo 1/0/N:1,2,4,6,5,8,3,7,17,18,9,23,19,12,16,10,11,13,14,15,22,21,20,24,25,31,32,33,34,35,36,37,29,28,27,26,30/E:(27,28,29)(30,31,32)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5d9;s9d10;d6s11;s7s10;s8;;d17;;s11;d19;s17s21;s16;s12;s13;d15;d16s26;d20s21;s20d22;s18s19s23;s14;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s23;s23;/rC:5.7858,.3686,0;6.2909,-.4945,0;-4.9676,-4.9016,0;4.7858,.3685,0;-5.8308,-5.4066,0;5.791,-1.3665,0;-2.5939,-3.513,0;-1.7306,-3.0082,0;-6.7112,-3.9114,0;-4.9763,-3.8965,0;4.2858,-.5035,0;-6.7025,-4.9166,0;-5.8481,-3.3963,0;4.7859,-1.3755,0;-3.4657,-3.0129,0;-1.7306,-2.0082,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-7.5635,-5.4253,0;-5.8567,-2.3963,0;-3.4743,-2.008,0;-2.6025,-1.5081,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2885,-2.243,0;-8.0722,-4.5644,0;-7.0548,-6.2862,0;-8.4244,-5.934,0;-4.8568,-2.3877,0;-6.8567,-2.4049,0;-5.8654,-1.3964,0;6.0345,.8024,0;6.7909,-.4922,0;-4.5328,-5.1485,0;4.5351,.8011,0;-5.8264,-5.9066,0;6.0435,-1.798,0;-2.5918,-4.013,0;-1.2969,-3.257,0;-7.1471,-3.6665,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;

Duplicates DB11852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.sdf

Formula	C₂₅H₁₄F₇N₅
MW	517.42
InChIKey	XBEQSQDCBSKCHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.96
logP	6.7803
PSA	56.49
MR	119.701
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.16712
PM7_Total_Energy_ev	-7447.65296
PM7_Electronic_Energy_ev	-55268.58448
PM7_Dipole_Debye	8.21611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.876
PM7_COSMO_Area_square_ang	462.34
PM7_COSMO_Volue_cubic_ang	535.77
PM7_Electron_Affinity_ev	1.876
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	4.143806324110672
OPENEYE_Name	5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
SMILES	c1ccc(c(c1)c2nc-3cn(ccc3n2)Cc4ccc(nn4)c5ccc(cc5C(F)(F)F)C(F)(F)F)F
Canonical_SMILES	Fc1ccccc1c1nc2c(n1)cn(cc2)Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
InChI_3D	1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
AuxInfo	1/0/N:1,2,4,6,5,8,3,7,17,18,9,23,19,12,16,10,11,13,14,15,22,21,20,24,25,31,32,33,34,35,36,37,29,28,27,26,30/E:(27,28,29)(30,31,32)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5d9;s9d10;d6s11;s7s10;s8;;d17;;s11;d19;s17s21;s16;s12;s13;d15;d16s26;d20s21;s20d22;s18s19s23;s14;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s23;s23;/rC:5.7858,.3686,0;6.2909,-.4945,0;-4.9676,-4.9016,0;4.7858,.3685,0;-5.8308,-5.4066,0;5.791,-1.3665,0;-2.5939,-3.513,0;-1.7306,-3.0082,0;-6.7112,-3.9114,0;-4.9763,-3.8965,0;4.2858,-.5035,0;-6.7025,-4.9166,0;-5.8481,-3.3963,0;4.7859,-1.3755,0;-3.4657,-3.0129,0;-1.7306,-2.0082,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-7.5635,-5.4253,0;-5.8567,-2.3963,0;-3.4743,-2.008,0;-2.6025,-1.5081,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2885,-2.243,0;-8.0722,-4.5644,0;-7.0548,-6.2862,0;-8.4244,-5.934,0;-4.8568,-2.3877,0;-6.8567,-2.4049,0;-5.8654,-1.3964,0;6.0345,.8024,0;6.7909,-.4922,0;-4.5328,-5.1485,0;4.5351,.8011,0;-5.8264,-5.9066,0;6.0435,-1.798,0;-2.5918,-4.013,0;-1.2969,-3.257,0;-7.1471,-3.6665,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;
Duplicates	DB11852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11852.sdf