CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13113 (10879)

Formula C₁₉H₁₃F₂N₇

MW 377.36

InChIKey JRWCBEOAFGHNNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.2131

PSA 73.79

MR 98.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.18401

PM7_Total_Energy_ev -4739.52077

PM7_Electronic_Energy_ev -36289.01645

PM7_Dipole_Debye 9.59667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 357.02

PM7_COSMO_Volue_cubic_ang 416.04

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.5957932543130195

OPENEYE_Name 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

SMILES c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cc4)c5cnn(c5)C)(F)F

Canonical_SMILES Cn1ncc(c1)c1ccc2n(n1)c(nn2)C(c1ccc2c(c1)cccn2)(F)F

InChI 1/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3

InChI_3D 1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3

AuxInfo 1/0/N:18,1,2,3,4,16,15,6,5,7,8,9,10,11,12,17,13,14,19,27,28,20,21,22,23,24,25,26/E:(20,21)/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s7d8;s3d5;s4d9;;;s13;d15;s10s16;;s11s14;d6s12;d7;d13;d14s22;d17;s8s18s21;s13s14s24;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;.1934,-4.3372,0;-1.005,-5.4238,0;1.7371,0,0;-.8009,-4.4433,0;;1.7414,1.0089,0;-2.8192,-2.2152,0;-1.7306,-1.0025,0;-3.1341,-3.1703,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;-.0293,-6.9172,0;-.8653,-.5013,0;2.6125,1.5125,0;.6073,-5.2479,0;-3.3239,-1.3437,0;-2.6513,-.5943,0;-1.1671,-2.7491,0;-.1367,-5.923,0;-1.8344,-2.0043,0;-.364,-1.3666,0;-1.3666,.364,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;.4414,-3.903,0;-1.4611,-5.6285,0;-3.623,-3.275,0;-2.6081,-4.3889,0;.4678,-6.8635,0;-.5264,-6.9709,0;.0243,-7.4143,0;

Duplicates DB13113

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.sdf

Formula	C₁₉H₁₃F₂N₇
MW	377.36
InChIKey	JRWCBEOAFGHNNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.2131
PSA	73.79
MR	98.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.18401
PM7_Total_Energy_ev	-4739.52077
PM7_Electronic_Energy_ev	-36289.01645
PM7_Dipole_Debye	9.59667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	357.02
PM7_COSMO_Volue_cubic_ang	416.04
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.5957932543130195
OPENEYE_Name	6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILES	c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cc4)c5cnn(c5)C)(F)F
Canonical_SMILES	Cn1ncc(c1)c1ccc2n(n1)c(nn2)C(c1ccc2c(c1)cccn2)(F)F
InChI	1/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
InChI_3D	1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
AuxInfo	1/0/N:18,1,2,3,4,16,15,6,5,7,8,9,10,11,12,17,13,14,19,27,28,20,21,22,23,24,25,26/E:(20,21)/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s7d8;s3d5;s4d9;;;s13;d15;s10s16;;s11s14;d6s12;d7;d13;d14s22;d17;s8s18s21;s13s14s24;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;.1934,-4.3372,0;-1.005,-5.4238,0;1.7371,0,0;-.8009,-4.4433,0;;1.7414,1.0089,0;-2.8192,-2.2152,0;-1.7306,-1.0025,0;-3.1341,-3.1703,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;-.0293,-6.9172,0;-.8653,-.5013,0;2.6125,1.5125,0;.6073,-5.2479,0;-3.3239,-1.3437,0;-2.6513,-.5943,0;-1.1671,-2.7491,0;-.1367,-5.923,0;-1.8344,-2.0043,0;-.364,-1.3666,0;-1.3666,.364,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;.4414,-3.903,0;-1.4611,-5.6285,0;-3.623,-3.275,0;-2.6081,-4.3889,0;.4678,-6.8635,0;-.5264,-6.9709,0;.0243,-7.4143,0;
Duplicates	DB13113
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13113.sdf