CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08141_p0_t1 (7702)

Formula C₁₆H₁₈F₂N₅O₂

MW 350.35

InChIKey KOMNQBZWMCFDTQ-KPLNZDTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.4289

PSA 103.49

MR 90.5075

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.98528

PM7_Total_Energy_ev -4653.47069

PM7_Electronic_Energy_ev -33263.79451

PM7_Dipole_Debye 28.05199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 345.74

PM7_COSMO_Volue_cubic_ang 387.24

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -7.527

PM7_Electronigativity_ev 7.527

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 7.782380357142857

OPENEYE_Name 4-[(2,6-difluorobenzoyl)amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(c(c(c1)F)C(=O)Nc2cn[nH]c2C(=O)NC3CCC[NH2+]C3)F

Canonical_SMILES O=C(c1[nH]ncc1NC(=O)c1c(F)cccc1F)N[C@H]1CCC[NH2+]C1

InChI 1/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/fC16H18F2N5O2/h19,21-23H/q+1

InChI_3D 1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,12,13,2,3,14,15,4,16,7,8,6,5,9,10,11,24,25,21,17,20,19,18,22,23/E:(4,5)(10,11)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;s5;s9;;s12;s12;;s13s15;d4;s9s17;s6s10;s11s16;s14s15;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;/rC:5.1726,-5.0748,0;6.098,-4.6955,0;4.3792,-4.4576,0;5.8198,-.0217,0;5.4446,-3.0882,0;4.9371,-.4915,0;6.238,-3.7054,0;4.5112,-3.4611,0;4.2182,.2057,0;5.5846,-2.098,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.6516,.9645,0;4.6571,1.1061,0;4.7971,-1.4817,0;2.5912,.7997,0;0,2.0104,0;6.5121,-1.7242,0;2.8903,-.9063,0;7.1649,-3.3302,0;3.7219,-2.8471,0;5.1048,-5.5702,0;6.4926,-5.0026,0;3.9166,-4.6472,0;6.2686,-.242,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.4227,1.5477,0;4.3334,-1.6686,0;2.7627,1.2694,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB08141_p0_t1;DB08141_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.sdf

Formula	C₁₆H₁₈F₂N₅O₂
MW	350.35
InChIKey	KOMNQBZWMCFDTQ-KPLNZDTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.4289
PSA	103.49
MR	90.5075
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.98528
PM7_Total_Energy_ev	-4653.47069
PM7_Electronic_Energy_ev	-33263.79451
PM7_Dipole_Debye	28.05199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	345.74
PM7_COSMO_Volue_cubic_ang	387.24
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-7.527
PM7_Electronigativity_ev	7.527
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	7.782380357142857
OPENEYE_Name	4-[(2,6-difluorobenzoyl)amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(c(c(c1)F)C(=O)Nc2cn[nH]c2C(=O)NC3CCC[NH2+]C3)F
Canonical_SMILES	O=C(c1[nH]ncc1NC(=O)c1c(F)cccc1F)N[C@H]1CCC[NH2+]C1
InChI	1/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/fC16H18F2N5O2/h19,21-23H/q+1
InChI_3D	1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,12,13,2,3,14,15,4,16,7,8,6,5,9,10,11,24,25,21,17,20,19,18,22,23/E:(4,5)(10,11)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;s5;s9;;s12;s12;;s13s15;d4;s9s17;s6s10;s11s16;s14s15;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;/rC:5.1726,-5.0748,0;6.098,-4.6955,0;4.3792,-4.4576,0;5.8198,-.0217,0;5.4446,-3.0882,0;4.9371,-.4915,0;6.238,-3.7054,0;4.5112,-3.4611,0;4.2182,.2057,0;5.5846,-2.098,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.6516,.9645,0;4.6571,1.1061,0;4.7971,-1.4817,0;2.5912,.7997,0;0,2.0104,0;6.5121,-1.7242,0;2.8903,-.9063,0;7.1649,-3.3302,0;3.7219,-2.8471,0;5.1048,-5.5702,0;6.4926,-5.0026,0;3.9166,-4.6472,0;6.2686,-.242,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.4227,1.5477,0;4.3334,-1.6686,0;2.7627,1.2694,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB08141_p0_t1;DB08141_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t1.sdf