CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11816_p7 (9538)

Formula C₂₀H₂₅FN₅O₃

MW 402.45

InChIKey RFUBTTPMWSKEIW-HGBDOBIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.2931

PSA 88

MR 115.835

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.28925

PM7_Total_Energy_ev -5070.13878

PM7_Electronic_Energy_ev -39739.02719

PM7_Dipole_Debye 15.92609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 420.2

PM7_COSMO_Volue_cubic_ang 470.9

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 6.758

PM7_Global_Hardness_ev 3.379

PM7_Global_Softness_ev 0.2959455460195324

PM7_Chemical_Potential_ev -7.576

PM7_Electronigativity_ev 7.576

PM7_Back_Donation_Energy_ev -0.84475

PM7_Electrophilicity_ev 8.493012133767387

OPENEYE_Name methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate

SMILES c1cc(c(c(c1)NC(=O)Nc2ccc(nc2)C)F)C[NH+]3CCN(CC3)C(=O)OC

Canonical_SMILES COC(=O)N1CC[NH+](CC1)Cc1cccc(c1F)NC(=O)Nc1ccc(nc1)C

InChI 1/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)/p+1/fC20H25FN5O3/h23-25H/q+1

InChI_3D 1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)/p+1

AuxInfo 1/1/N:18,19,1,2,3,5,4,16,17,14,15,6,20,11,7,8,9,10,13,12,29,21,24,25,23,22,27,26,28/E:(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;;;s14;s15;s11;;s7;s6d11;s12s14s15;s16s17s20;s8s13;s9s13;d12;d13;s12s19;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s23;/rC:3.4651,-4.0063,0;2.6012,-4.5102,0;3.4665,-3.0063,0;;-.8675,.4975,0;.8675,1.5027,0;1.73,-4.0089,0;.8675,.4975,0;2.5952,-2.505,0;1.7225,-3.0037,0;-.8675,1.5027,0;-4.998,-5.1287,0;1.7313,-1.0038,0;-2.6351,-4.6588,0;-2.9321,-6.368,0;-1.6449,-4.8309,0;-1.9418,-6.5401,0;-1.735,2.0001,0;-5.2945,-6.8352,0;.2183,-4.8906,0;0,2.0104,0;-3.2739,-5.4283,0;-1.2933,-5.7723,0;1.7328,-.0038,0;2.5966,-1.505,0;-5.3424,-4.1899,0;.8646,-1.5025,0;-5.6389,-5.8964,0;.8557,-2.505,0;3.8985,-4.2557,0;2.6027,-5.0102,0;3.8995,-2.7563,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0692,-4.4107,0;-2.4657,-4.1884,0;-2.9313,-6.868,0;-3.4244,-6.4552,0;-1.6471,-4.3309,0;-1.153,-4.7409,0;-1.5091,-6.7906,0;-2.1125,-7.01,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.7639,-7.0074,0;-4.8251,-6.663,0;-5.1223,-7.3046,0;-.0336,-4.4587,0;.4702,-5.3225,0;2.1662,.2456,0;3.03,-1.2556,0;-.9717,-6.1552,0;

Duplicates DB11816_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.sdf

Formula	C₂₀H₂₅FN₅O₃
MW	402.45
InChIKey	RFUBTTPMWSKEIW-HGBDOBIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.2931
PSA	88
MR	115.835
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.28925
PM7_Total_Energy_ev	-5070.13878
PM7_Electronic_Energy_ev	-39739.02719
PM7_Dipole_Debye	15.92609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	420.2
PM7_COSMO_Volue_cubic_ang	470.9
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	6.758
PM7_Global_Hardness_ev	3.379
PM7_Global_Softness_ev	0.2959455460195324
PM7_Chemical_Potential_ev	-7.576
PM7_Electronigativity_ev	7.576
PM7_Back_Donation_Energy_ev	-0.84475
PM7_Electrophilicity_ev	8.493012133767387
OPENEYE_Name	methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(c(c(c1)NC(=O)Nc2ccc(nc2)C)F)C[NH+]3CCN(CC3)C(=O)OC
Canonical_SMILES	COC(=O)N1CC[NH+](CC1)Cc1cccc(c1F)NC(=O)Nc1ccc(nc1)C
InChI	1/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)/p+1/fC20H25FN5O3/h23-25H/q+1
InChI_3D	1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)/p+1
AuxInfo	1/1/N:18,19,1,2,3,5,4,16,17,14,15,6,20,11,7,8,9,10,13,12,29,21,24,25,23,22,27,26,28/E:(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4d6;d3;d7s9;s5;;;;;s14;s15;s11;;s7;s6d11;s12s14s15;s16s17s20;s8s13;s9s13;d12;d13;s12s19;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s23;/rC:3.4651,-4.0063,0;2.6012,-4.5102,0;3.4665,-3.0063,0;;-.8675,.4975,0;.8675,1.5027,0;1.73,-4.0089,0;.8675,.4975,0;2.5952,-2.505,0;1.7225,-3.0037,0;-.8675,1.5027,0;-4.998,-5.1287,0;1.7313,-1.0038,0;-2.6351,-4.6588,0;-2.9321,-6.368,0;-1.6449,-4.8309,0;-1.9418,-6.5401,0;-1.735,2.0001,0;-5.2945,-6.8352,0;.2183,-4.8906,0;0,2.0104,0;-3.2739,-5.4283,0;-1.2933,-5.7723,0;1.7328,-.0038,0;2.5966,-1.505,0;-5.3424,-4.1899,0;.8646,-1.5025,0;-5.6389,-5.8964,0;.8557,-2.505,0;3.8985,-4.2557,0;2.6027,-5.0102,0;3.8995,-2.7563,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.0692,-4.4107,0;-2.4657,-4.1884,0;-2.9313,-6.868,0;-3.4244,-6.4552,0;-1.6471,-4.3309,0;-1.153,-4.7409,0;-1.5091,-6.7906,0;-2.1125,-7.01,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.7639,-7.0074,0;-4.8251,-6.663,0;-5.1223,-7.3046,0;-.0336,-4.4587,0;.4702,-5.3225,0;2.1662,.2456,0;3.03,-1.2556,0;-.9717,-6.1552,0;
Duplicates	DB11816_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p7.sdf