CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08538 (8149)

Formula C₁₉H₁₇F₂N₇

MW 381.39

InChIKey HQPVGVSQPQVZLD-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.8754

PSA 94.02

MR 101.899

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.91008

PM7_Total_Energy_ev -4795.70072

PM7_Electronic_Energy_ev -36044.85858

PM7_Dipole_Debye 3.63314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 387.85

PM7_COSMO_Volue_cubic_ang 430.03

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.8380723215442414

OPENEYE_Name ~{N}-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1cc(c(c(c1)F)c2cc(n3c(n2)c(cn3)CC)NCc4cnc(nc4)N)F

Canonical_SMILES CCc1cnn2c1nc(cc2NCc1cnc(nc1)N)c1c(F)cccc1F

InChI 1/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)/f/h22H2

InChI_3D 1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

AuxInfo 1/1/N:17,18,1,2,3,14,19,4,5,6,8,9,10,11,15,16,7,12,13,27,28,25,26,20,21,22,23,24/E:(4,5)(8,9)(13,14)(20,21)(24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s6;s2d7;d3s7;d9;;;s7s14;d14;;s9s17;s8;s4d13;d5s13;d6;s12d15;s12s16s22;s13;s16s19;s10;s11;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s19;s19;s25;s25;s26;/rC:-2.5959,-2.5198,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;-1.7352,2.0066,0;-.8654,3.5079,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;-.8609,-2.5122,0;-1.735,-1.0031,0;1.736,-1.0071,0;-2.6005,3.5101,0;;0,-1.0058,0;.868,.5079,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.002,2.0079,0;-2.6077,2.5052,0;-1.7294,4.0115,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4644,4.0138,0;.868,1.5079,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;-1.7344,1.5066,0;-.4321,3.7573,0;3.7858,-.5036,0;-.4337,.2487,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;.252,2.4409,0;-.248,1.5749,0;-3.8985,3.7657,0;-3.4623,4.5138,0;1.301,1.7579,0;

Duplicates DB08538

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.sdf

Formula	C₁₉H₁₇F₂N₇
MW	381.39
InChIKey	HQPVGVSQPQVZLD-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.8754
PSA	94.02
MR	101.899
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.91008
PM7_Total_Energy_ev	-4795.70072
PM7_Electronic_Energy_ev	-36044.85858
PM7_Dipole_Debye	3.63314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	387.85
PM7_COSMO_Volue_cubic_ang	430.03
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.8380723215442414
OPENEYE_Name	~{N}-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1cc(c(c(c1)F)c2cc(n3c(n2)c(cn3)CC)NCc4cnc(nc4)N)F
Canonical_SMILES	CCc1cnn2c1nc(cc2NCc1cnc(nc1)N)c1c(F)cccc1F
InChI	1/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)/f/h22H2
InChI_3D	1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
AuxInfo	1/1/N:17,18,1,2,3,14,19,4,5,6,8,9,10,11,15,16,7,12,13,27,28,25,26,20,21,22,23,24/E:(4,5)(8,9)(13,14)(20,21)(24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s6;s2d7;d3s7;d9;;;s7s14;d14;;s9s17;s8;s4d13;d5s13;d6;s12d15;s12s16s22;s13;s16s19;s10;s11;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s19;s19;s25;s25;s26;/rC:-2.5959,-2.5198,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;-1.7352,2.0066,0;-.8654,3.5079,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;-.8609,-2.5122,0;-1.735,-1.0031,0;1.736,-1.0071,0;-2.6005,3.5101,0;;0,-1.0058,0;.868,.5079,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.002,2.0079,0;-2.6077,2.5052,0;-1.7294,4.0115,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4644,4.0138,0;.868,1.5079,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;-1.7344,1.5066,0;-.4321,3.7573,0;3.7858,-.5036,0;-.4337,.2487,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;.252,2.4409,0;-.248,1.5749,0;-3.8985,3.7657,0;-3.4623,4.5138,0;1.301,1.7579,0;
Duplicates	DB08538
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08538.sdf