CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13687_s0_p0 (11470)

Formula C₂₀H₂₅FN₄O

MW 356.44

InChIKey RSKQGBFMNPDPLR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.9451

PSA 48.47

MR 107.393

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.50753

PM7_Total_Energy_ev -4299.18738

PM7_Electronic_Energy_ev -35070.94039

PM7_Dipole_Debye 4.18589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 366.97

PM7_COSMO_Volue_cubic_ang 448.91

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.558218148339579

OPENEYE_Name ~{N}-[(1~{S})-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-propyl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC(C)CCN2CCN(CC2)c3ccc(cc3)F

Canonical_SMILES C[C@H](NC(=O)c1cccnc1)CCN1CCN(CC1)c1ccc(cc1)F

InChI 1/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,5,6,3,4,18,7,19,15,16,13,14,8,20,9,11,10,12,26,21,24,23,22,25/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;s13;s14;;;s18;s17s18;d7s8;s10s13s14;s15s16s19;s12s20;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;;5.9762,6.0597,0;7.4775,5.19,0;6.4801,6.9295,0;7.9814,6.0598,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.4775,5.1944,0;7.4852,6.934,0;1.7328,-.0038,0;6.4774,3.4637,0;4.9763,4.3333,0;5.9736,2.594,0;4.4724,3.4636,0;2.9636,-.8716,0;3.9661,.859,0;4.4674,1.7243,0;3.4648,-.0063,0;0,2.0104,0;5.9762,4.3291,0;4.9686,2.5896,0;2.5995,.495,0;1.7313,-1.0038,0;7.9865,7.7992,0;-1.3001,.2469,0;0,-.5,0;5.4762,6.0597,0;7.7263,4.7563,0;6.2294,7.3621,0;8.4814,6.0576,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8603,3.7852,0;6.8602,3.1421,0;4.5068,4.5054,0;5.0647,4.8254,0;6.4435,2.4232,0;5.8879,2.1014,0;4.0877,3.1442,0;4.0905,3.7862,0;3.3962,-1.1222,0;2.713,-1.3042,0;2.5309,-.6209,0;4.3988,.6084,0;3.5335,1.1097,0;4.0347,1.975,0;4.9,1.4737,0;3.8975,-.2569,0;2.6003,.995,0;

Duplicates DB13687_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.sdf

Formula	C₂₀H₂₅FN₄O
MW	356.44
InChIKey	RSKQGBFMNPDPLR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.9451
PSA	48.47
MR	107.393
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.50753
PM7_Total_Energy_ev	-4299.18738
PM7_Electronic_Energy_ev	-35070.94039
PM7_Dipole_Debye	4.18589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	366.97
PM7_COSMO_Volue_cubic_ang	448.91
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.558218148339579
OPENEYE_Name	~{N}-[(1~{S})-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-propyl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC(C)CCN2CCN(CC2)c3ccc(cc3)F
Canonical_SMILES	C[C@H](NC(=O)c1cccnc1)CCN1CCN(CC1)c1ccc(cc1)F
InChI	1/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,5,6,3,4,18,7,19,15,16,13,14,8,20,9,11,10,12,26,21,24,23,22,25/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;s13;s14;;;s18;s17s18;d7s8;s10s13s14;s15s16s19;s12s20;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;;5.9762,6.0597,0;7.4775,5.19,0;6.4801,6.9295,0;7.9814,6.0598,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.4775,5.1944,0;7.4852,6.934,0;1.7328,-.0038,0;6.4774,3.4637,0;4.9763,4.3333,0;5.9736,2.594,0;4.4724,3.4636,0;2.9636,-.8716,0;3.9661,.859,0;4.4674,1.7243,0;3.4648,-.0063,0;0,2.0104,0;5.9762,4.3291,0;4.9686,2.5896,0;2.5995,.495,0;1.7313,-1.0038,0;7.9865,7.7992,0;-1.3001,.2469,0;0,-.5,0;5.4762,6.0597,0;7.7263,4.7563,0;6.2294,7.3621,0;8.4814,6.0576,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8603,3.7852,0;6.8602,3.1421,0;4.5068,4.5054,0;5.0647,4.8254,0;6.4435,2.4232,0;5.8879,2.1014,0;4.0877,3.1442,0;4.0905,3.7862,0;3.3962,-1.1222,0;2.713,-1.3042,0;2.5309,-.6209,0;4.3988,.6084,0;3.5335,1.1097,0;4.0347,1.975,0;4.9,1.4737,0;3.8975,-.2569,0;2.6003,.995,0;
Duplicates	DB13687_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p0.sdf