CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11816_p0 (9537)

Formula C₂₀H₂₄FN₅O₃

MW 401.44

InChIKey RFUBTTPMWSKEIW-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.0789

PSA 86.8

MR 114.872

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.36957

PM7_Total_Energy_ev -5062.89299

PM7_Electronic_Energy_ev -38926.10571

PM7_Dipole_Debye 6.09808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 421.97

PM7_COSMO_Volue_cubic_ang 467.17

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.6187754167644988

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

SMILES c1cc(c(c(c1)NC(=O)Nc2ccc(nc2)C)F)CN3CCN(CC3)C(=O)OC

Canonical_SMILES COC(=O)N1CCN(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)/f/h23-24H

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)

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:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5978,-6.5332,0;1.7313,-1.0038,0;-1.7412,-5.0294,0;-.8672,-6.5279,0;-.873,-4.523,0;.001,-6.0215,0;-1.735,2.0001,0;-4.3298,-6.541,0;.8662,-4.5127,0;0,2.0104,0;-1.734,-6.0294,0;.0024,-5.0166,0;1.7328,-.0038,0;2.5966,-1.505,0;-2.5934,-7.5332,0;.8646,-1.5025,0;-3.4661,-6.0371,0;.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;-2.2331,-5.1194,0;-1.9148,-4.5605,0;-.5444,-6.9098,0;-1.1876,-6.9118,0;-1.1969,-4.142,0;-.5548,-4.1373,0;.4934,-5.9344,0;.1732,-6.4909,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-4.5818,-6.1091,0;-4.0779,-6.9729,0;-4.7617,-6.7929,0;1.1181,-4.9446,0;.6142,-4.0808,0;2.1662,.2456,0;3.03,-1.2556,0;

Duplicates DB11816_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.sdf

Formula	C₂₀H₂₄FN₅O₃
MW	401.44
InChIKey	RFUBTTPMWSKEIW-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.0789
PSA	86.8
MR	114.872
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.36957
PM7_Total_Energy_ev	-5062.89299
PM7_Electronic_Energy_ev	-38926.10571
PM7_Dipole_Debye	6.09808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	421.97
PM7_COSMO_Volue_cubic_ang	467.17
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.6187754167644988
OPENEYE_Name	methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILES	c1cc(c(c(c1)NC(=O)Nc2ccc(nc2)C)F)CN3CCN(CC3)C(=O)OC
Canonical_SMILES	COC(=O)N1CCN(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)/f/h23-24H
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)
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:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5978,-6.5332,0;1.7313,-1.0038,0;-1.7412,-5.0294,0;-.8672,-6.5279,0;-.873,-4.523,0;.001,-6.0215,0;-1.735,2.0001,0;-4.3298,-6.541,0;.8662,-4.5127,0;0,2.0104,0;-1.734,-6.0294,0;.0024,-5.0166,0;1.7328,-.0038,0;2.5966,-1.505,0;-2.5934,-7.5332,0;.8646,-1.5025,0;-3.4661,-6.0371,0;.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;-2.2331,-5.1194,0;-1.9148,-4.5605,0;-.5444,-6.9098,0;-1.1876,-6.9118,0;-1.1969,-4.142,0;-.5548,-4.1373,0;.4934,-5.9344,0;.1732,-6.4909,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-4.5818,-6.1091,0;-4.0779,-6.9729,0;-4.7617,-6.7929,0;1.1181,-4.9446,0;.6142,-4.0808,0;2.1662,.2456,0;3.03,-1.2556,0;
Duplicates	DB11816_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11816_p0.sdf