CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15637 (12550)

Formula C₂₂H₁₆F₄N₆O₂

MW 472.41

InChIKey XJGXCBHXFWBOTN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8572

PSA 96.77

MR 115.804

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.00596

PM7_Total_Energy_ev -6487.16054

PM7_Electronic_Energy_ev -52409.32078

PM7_Dipole_Debye 4.66644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 405.86

PM7_COSMO_Volue_cubic_ang 506.31

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.229309522409128

OPENEYE_Name 4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5nc(nn5CC4)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CCn2c(C1)nc(n2)C(F)(F)F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)/f/h29H

InChI_3D 1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

AuxInfo 1/1/N:1,2,3,4,5,6,20,19,7,21,18,11,8,9,10,12,15,13,16,17,14,22,31,32,33,34,23,25,27,24,28,26,29,30/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;s8;s9;s10;s13;;s19;s11s15;s14;d13s14;d14;d15;s13s19s24;s16s25;s17s18s20;d16;d17;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;-2.3828,-4.3676,0;-3.9318,-3.8615,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-1.5157,-4.8656,0;-1.5123,-2.854,0;-.6451,-3.3634,0;2.6037,-1.4989,0;-4.9318,-3.8598,0;-3.3411,-4.6773,0;-3.3384,-3.0479,0;3.4748,.0022,0;-2.3811,-3.3605,0;3.4735,1.0079,0;-.6468,-4.3692,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-4.9301,-2.8598,0;-4.9335,-4.8598,0;-5.9318,-3.8581,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.837,-5.2487,0;-1.1951,-5.2494,0;-1.1895,-2.4722,0;-1.8338,-2.4711,0;-.1531,-3.452,0;-.4715,-2.8945,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates DB15637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.sdf

Formula	C₂₂H₁₆F₄N₆O₂
MW	472.41
InChIKey	XJGXCBHXFWBOTN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8572
PSA	96.77
MR	115.804
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.00596
PM7_Total_Energy_ev	-6487.16054
PM7_Electronic_Energy_ev	-52409.32078
PM7_Dipole_Debye	4.66644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	405.86
PM7_COSMO_Volue_cubic_ang	506.31
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.229309522409128
OPENEYE_Name	4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5nc(nn5CC4)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CCn2c(C1)nc(n2)C(F)(F)F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)/f/h29H
InChI_3D	1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
AuxInfo	1/1/N:1,2,3,4,5,6,20,19,7,21,18,11,8,9,10,12,15,13,16,17,14,22,31,32,33,34,23,25,27,24,28,26,29,30/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;s8;s9;s10;s13;;s19;s11s15;s14;d13s14;d14;d15;s13s19s24;s16s25;s17s18s20;d16;d17;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;-2.3828,-4.3676,0;-3.9318,-3.8615,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-1.5157,-4.8656,0;-1.5123,-2.854,0;-.6451,-3.3634,0;2.6037,-1.4989,0;-4.9318,-3.8598,0;-3.3411,-4.6773,0;-3.3384,-3.0479,0;3.4748,.0022,0;-2.3811,-3.3605,0;3.4735,1.0079,0;-.6468,-4.3692,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-4.9301,-2.8598,0;-4.9335,-4.8598,0;-5.9318,-3.8581,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.837,-5.2487,0;-1.1951,-5.2494,0;-1.1895,-2.4722,0;-1.8338,-2.4711,0;-.1531,-3.452,0;-.4715,-2.8945,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	DB15637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15637.sdf