CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16849_p7 (13146)

Formula C₁₇H₂₂FN₆O

MW 345.4

InChIKey MJHOMTRKVMKCNE-JWOBXMBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.2314

PSA 99.48

MR 96.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.68077

PM7_Total_Energy_ev -4255.87812

PM7_Electronic_Energy_ev -34022.71605

PM7_Dipole_Debye 16.96526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.716

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 398.57

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 11.716

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -7.6455

PM7_Electronigativity_ev 7.6455

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 7.18015848790075

OPENEYE_Name [(1~{S},2~{R})-2-[[7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]ammonium

SMILES c1c(cn(n1)C)c2c3c(c(c(n2)NC4CCCCC4[NH3+])F)CNC3=O

Canonical_SMILES Cn1ncc(c1)c1nc(N[C@@H]2CCCC[C@@H]2[NH3+])c(c2c1C(=O)NC2)F

InChI 1/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/p+1/fC17H22FN6O/h19-20,22H/q+1

InChI_3D 1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/p+1/t11-,12+/m0/s1

AuxInfo 1/1/N:17,11,12,13,14,1,10,2,3,5,15,16,4,6,7,8,9,25,22,21,18,23,19,20,24/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;s5;s3s4;d6;s4;s5;;s11;s11;s12;s13;s14s15;;d1;d7s8;s2s17s18;s9s10;s15;s8s16;d9;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s21;s22;s22;s23;s22;/rC:1.6749,-3.843,0;.0572,-3.843,0;.867,-3.2537,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;-4.3607,-.0347,0;-3.7208,.7338,0;-4.0205,-.9751,0;-2.7307,.5602,0;-3.0304,-1.1487,0;-2.3805,-.3819,0;-.2232,-5.6047,0;1.3697,-4.7957,0;0,-1.0058,0;.3651,-4.796,0;3.2858,-.5036,0;-1.5175,-2.0282,0;-.8675,.4975,0;3.0028,-2.2695,0;.868,1.5079,0;2.1502,-3.6879,0;-.4182,-3.6882,0;2.4905,.7678,0;3.1268,.561,0;-4.7937,-.2847,0;-4.6828,.3477,0;-4.1545,.9826,0;-3.5507,1.204,0;-4.0205,-1.4751,0;-4.513,-1.0614,0;-2.7322,1.0602,0;-2.2387,.6494,0;-3.2019,-1.6184,0;-2.0595,-.7653,0;.1811,-5.8988,0;-.6275,-5.3105,0;-.5173,-6.009,0;3.7858,-.5036,0;-1.2662,-1.596,0;-1.7687,-2.4605,0;-.8689,.9975,0;-1.0852,-2.2795,0;

Duplicates DB16849_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.sdf

Formula	C₁₇H₂₂FN₆O
MW	345.4
InChIKey	MJHOMTRKVMKCNE-JWOBXMBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.2314
PSA	99.48
MR	96.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.68077
PM7_Total_Energy_ev	-4255.87812
PM7_Electronic_Energy_ev	-34022.71605
PM7_Dipole_Debye	16.96526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.716
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	398.57
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	11.716
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-7.6455
PM7_Electronigativity_ev	7.6455
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	7.18015848790075
OPENEYE_Name	[(1~{S},2~{R})-2-[[7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]ammonium
SMILES	c1c(cn(n1)C)c2c3c(c(c(n2)NC4CCCCC4[NH3+])F)CNC3=O
Canonical_SMILES	Cn1ncc(c1)c1nc(N[C@@H]2CCCC[C@@H]2[NH3+])c(c2c1C(=O)NC2)F
InChI	1/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/p+1/fC17H22FN6O/h19-20,22H/q+1
InChI_3D	1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:17,11,12,13,14,1,10,2,3,5,15,16,4,6,7,8,9,25,22,21,18,23,19,20,24/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;s5;s3s4;d6;s4;s5;;s11;s11;s12;s13;s14s15;;d1;d7s8;s2s17s18;s9s10;s15;s8s16;d9;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s21;s22;s22;s23;s22;/rC:1.6749,-3.843,0;.0572,-3.843,0;.867,-3.2537,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;-4.3607,-.0347,0;-3.7208,.7338,0;-4.0205,-.9751,0;-2.7307,.5602,0;-3.0304,-1.1487,0;-2.3805,-.3819,0;-.2232,-5.6047,0;1.3697,-4.7957,0;0,-1.0058,0;.3651,-4.796,0;3.2858,-.5036,0;-1.5175,-2.0282,0;-.8675,.4975,0;3.0028,-2.2695,0;.868,1.5079,0;2.1502,-3.6879,0;-.4182,-3.6882,0;2.4905,.7678,0;3.1268,.561,0;-4.7937,-.2847,0;-4.6828,.3477,0;-4.1545,.9826,0;-3.5507,1.204,0;-4.0205,-1.4751,0;-4.513,-1.0614,0;-2.7322,1.0602,0;-2.2387,.6494,0;-3.2019,-1.6184,0;-2.0595,-.7653,0;.1811,-5.8988,0;-.6275,-5.3105,0;-.5173,-6.009,0;3.7858,-.5036,0;-1.2662,-1.596,0;-1.7687,-2.4605,0;-.8689,.9975,0;-1.0852,-2.2795,0;
Duplicates	DB16849_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p7.sdf