CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05444_s0_p0 (5442)

Formula C₁₄H₂₀N₄O

MW 260.34

InChIKey QWVRTSZDKPRPDF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.9198

PSA 49.75

MR 85.0547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.45916

PM7_Total_Energy_ev -3027.3952

PM7_Electronic_Energy_ev -21456.85369

PM7_Dipole_Debye 2.40344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 294.82

PM7_COSMO_Volue_cubic_ang 322.39

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.677194567491079

OPENEYE_Name (5~{S})-5-(1-piperidylmethyl)-3-(3-pyridyl)-5,6-dihydro-2~{H}-1,2,4-oxadiazine

SMILES c1cc(cnc1)C2=NC(CON2)CN3CCCCC3

Canonical_SMILES C1CCN(CC1)C[C@H]1CONC(=N1)c1cccnc1

InChI 1/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)/f/h17H

InChI_3D 1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)/t13-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,11,4,14,12,5,13,6,15,16,17,18,19/E:(2,3)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;s12;s13;d3s4;d6s13;s6;s10s11s14;s12s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;5.0873,4.4727,0;5.7338,3.7098,0;4.1023,4.3,0;5.3918,2.7645,0;3.7603,3.3548,0;3.4678,-1.009,0;3.4678,-.0038,0;4.0632,1.6419,0;0,2.0104,0;2.6003,.4937,0;1.7328,-1.009,0;4.4034,2.5822,0;2.6003,-1.5167,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9158,4.9424,0;5.5196,4.724,0;6.0537,4.094,0;6.1675,3.461,0;3.6098,4.3863,0;4.1023,4.8,0;5.8846,2.6796,0;5.3948,2.2645,0;3.4382,2.9724,0;3.3273,3.6048,0;3.96,-.9212,0;3.6407,-1.4781,0;3.9603,-.0901,0;3.593,1.812,0;4.5333,1.4718,0;1.2991,-1.2577,0;

Duplicates DB05444_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.sdf

Formula	C₁₄H₂₀N₄O
MW	260.34
InChIKey	QWVRTSZDKPRPDF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.9198
PSA	49.75
MR	85.0547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.45916
PM7_Total_Energy_ev	-3027.3952
PM7_Electronic_Energy_ev	-21456.85369
PM7_Dipole_Debye	2.40344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	294.82
PM7_COSMO_Volue_cubic_ang	322.39
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.677194567491079
OPENEYE_Name	(5~{S})-5-(1-piperidylmethyl)-3-(3-pyridyl)-5,6-dihydro-2~{H}-1,2,4-oxadiazine
SMILES	c1cc(cnc1)C2=NC(CON2)CN3CCCCC3
Canonical_SMILES	C1CCN(CC1)C[C@H]1CONC(=N1)c1cccnc1
InChI	1/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)/f/h17H
InChI_3D	1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)/t13-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,11,4,14,12,5,13,6,15,16,17,18,19/E:(2,3)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;s12;s13;d3s4;d6s13;s6;s10s11s14;s12s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;5.0873,4.4727,0;5.7338,3.7098,0;4.1023,4.3,0;5.3918,2.7645,0;3.7603,3.3548,0;3.4678,-1.009,0;3.4678,-.0038,0;4.0632,1.6419,0;0,2.0104,0;2.6003,.4937,0;1.7328,-1.009,0;4.4034,2.5822,0;2.6003,-1.5167,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9158,4.9424,0;5.5196,4.724,0;6.0537,4.094,0;6.1675,3.461,0;3.6098,4.3863,0;4.1023,4.8,0;5.8846,2.6796,0;5.3948,2.2645,0;3.4382,2.9724,0;3.3273,3.6048,0;3.96,-.9212,0;3.6407,-1.4781,0;3.9603,-.0901,0;3.593,1.812,0;4.5333,1.4718,0;1.2991,-1.2577,0;
Duplicates	DB05444_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p0.sdf