CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06890 (6215)

Formula C₁₅H₁₆N₂O

MW 240.3

InChIKey MODBYAQUXXEFRM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.2869

PSA 41.99

MR 72.6507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.4047

PM7_Total_Energy_ev -2726.14265

PM7_Electronic_Energy_ev -18406.37484

PM7_Dipole_Debye 5.2468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 279.74

PM7_COSMO_Volue_cubic_ang 308.54

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 2.6163085289683394

OPENEYE_Name (2~{R})-2-phenyl-~{N}-(4-pyridyl)butanamide

SMILES c1ccc(cc1)C(C(=O)Nc2ccncc2)CC

Canonical_SMILES CC[C@H](c1ccccc1)C(=O)Nc1ccncc1

InChI 1/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/f/h17H

InChI_3D 1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,15,12,16,17,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;s13;s10s12s14;s8d9;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s17;/rC:.866,-6.2604,0;1.7335,-5.7629,0;-.0015,-5.7629,0;1.7335,-4.7577,0;-.0015,-4.7577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-4.25,0;;.866,-1.5,0;2.866,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.7321,-1,0;.866,-6.7604,0;2.1662,-6.0135,0;-.4341,-6.0135,0;2.1673,-4.509,0;-.4352,-4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-3,0;2.866,-2,0;3.366,-2.5,0;1.866,-2,0;1.866,-3,0;.366,-2.5,0;-.433,-1.25,0;

Duplicates DB06890

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.sdf

Formula	C₁₅H₁₆N₂O
MW	240.3
InChIKey	MODBYAQUXXEFRM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.2869
PSA	41.99
MR	72.6507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.4047
PM7_Total_Energy_ev	-2726.14265
PM7_Electronic_Energy_ev	-18406.37484
PM7_Dipole_Debye	5.2468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	279.74
PM7_COSMO_Volue_cubic_ang	308.54
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	2.6163085289683394
OPENEYE_Name	(2~{R})-2-phenyl-~{N}-(4-pyridyl)butanamide
SMILES	c1ccc(cc1)C(C(=O)Nc2ccncc2)CC
Canonical_SMILES	CC[C@H](c1ccccc1)C(=O)Nc1ccncc1
InChI	1/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,15,12,16,17,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;s13;s10s12s14;s8d9;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s17;/rC:.866,-6.2604,0;1.7335,-5.7629,0;-.0015,-5.7629,0;1.7335,-4.7577,0;-.0015,-4.7577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-4.25,0;;.866,-1.5,0;2.866,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,2.0104,0;0,-1,0;1.7321,-1,0;.866,-6.7604,0;2.1662,-6.0135,0;-.4341,-6.0135,0;2.1673,-4.509,0;-.4352,-4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-3,0;2.866,-2,0;3.366,-2.5,0;1.866,-2,0;1.866,-3,0;.366,-2.5,0;-.433,-1.25,0;
Duplicates	DB06890
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06890.sdf