CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11923 (9647)

Formula C₂₁H₁₁F₆N₅

MW 447.35

InChIKey DMJHZVARRXJSEG-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.3921

PSA 69.1

MR 103.048

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.29757

PM7_Total_Energy_ev -6450.2498

PM7_Electronic_Energy_ev -43585.7068

PM7_Dipole_Debye 2.52605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.96

PM7_COSMO_Area_square_ang 419.23

PM7_COSMO_Volue_cubic_ang 457.95

PM7_Electron_Affinity_ev 1.96

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 4.242600470673425

OPENEYE_Name 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine

SMILES C(#Cc1cnn2c1nc(cc2C(F)(F)F)c3ccc(cc3)C(F)(F)F)c4ccc(nc4)N

Canonical_SMILES Nc1ccc(cn1)C#Cc1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)C(F)(F)F

InChI 1/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)/f/h28H2

InChI_3D 1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,17,9,10,11,13,12,14,18,19,15,16,20,21,27,28,29,30,31,32,26,22,23,24,25/E:(4,5)(6,7)(22,23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFFFHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;;s1s3d9;s2s10;s4d5;s6d7;s8;d12;;s13s17;d17;s14;s19;s9d15;d10;s16d18;s16s19s23;s15;s20;s20;s20;s21;s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s17;s26;s26;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;2.9526,-4.9157,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;3.2574,-5.8682,0;4.6036,-4.3821,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.605,-2.5147,0;4.2404,-6.0786,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;-3.4703,-3.0159,0;.868,1.5079,0;4.9184,-5.3367,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;4.5451,-7.031,0;-2.9691,-3.8812,0;-3.9715,-2.1505,0;-4.3356,-3.5171,0;-.132,1.5079,0;1.868,1.5079,0;.868,2.5079,0;2.4637,-4.811,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;2.9218,-6.2387,0;4.9377,-4.01,0;3.7858,-.5036,0;-.4337,.2487,0;4.2089,-7.4011,0;5.0337,-7.1372,0;

Duplicates DB11923

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.sdf

Formula	C₂₁H₁₁F₆N₅
MW	447.35
InChIKey	DMJHZVARRXJSEG-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.3921
PSA	69.1
MR	103.048
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.29757
PM7_Total_Energy_ev	-6450.2498
PM7_Electronic_Energy_ev	-43585.7068
PM7_Dipole_Debye	2.52605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.96
PM7_COSMO_Area_square_ang	419.23
PM7_COSMO_Volue_cubic_ang	457.95
PM7_Electron_Affinity_ev	1.96
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	4.242600470673425
OPENEYE_Name	5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
SMILES	C(#Cc1cnn2c1nc(cc2C(F)(F)F)c3ccc(cc3)C(F)(F)F)c4ccc(nc4)N
Canonical_SMILES	Nc1ccc(cn1)C#Cc1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI	1/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)/f/h28H2
InChI_3D	1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,17,9,10,11,13,12,14,18,19,15,16,20,21,27,28,29,30,31,32,26,22,23,24,25/E:(4,5)(6,7)(22,23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNFFFFFFHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;;s1s3d9;s2s10;s4d5;s6d7;s8;d12;;s13s17;d17;s14;s19;s9d15;d10;s16d18;s16s19s23;s15;s20;s20;s20;s21;s21;s21;s3;s4;s5;s6;s7;s8;s9;s10;s17;s26;s26;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;2.9526,-4.9157,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;3.2574,-5.8682,0;4.6036,-4.3821,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.605,-2.5147,0;4.2404,-6.0786,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;-3.4703,-3.0159,0;.868,1.5079,0;4.9184,-5.3367,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;4.5451,-7.031,0;-2.9691,-3.8812,0;-3.9715,-2.1505,0;-4.3356,-3.5171,0;-.132,1.5079,0;1.868,1.5079,0;.868,2.5079,0;2.4637,-4.811,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;2.9218,-6.2387,0;4.9377,-4.01,0;3.7858,-.5036,0;-.4337,.2487,0;4.2089,-7.4011,0;5.0337,-7.1372,0;
Duplicates	DB11923
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11923.sdf