CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05444_s0_p7 (5443)

Formula C₁₄H₂₁N₄O

MW 261.35

InChIKey QWVRTSZDKPRPDF-NJKHOOBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.134

PSA 50.95

MR 86.0174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.55282

PM7_Total_Energy_ev -3034.72603

PM7_Electronic_Energy_ev -21808.48728

PM7_Dipole_Debye 13.8198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.042

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 296.7

PM7_COSMO_Volue_cubic_ang 326.55

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 12.042

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -7.8765

PM7_Electronigativity_ev 7.8765

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 7.446795372704357

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

SMILES c1cc(cnc1)C2=NC(CON2)C[NH+]3CCCCC3

Canonical_SMILES C1CC[NH+](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)/p+1/fC14H21N4O/h17-18H/q+1

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)/p+1/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:40cCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.3996,4.2926,0;6.4025,3.2926,0;5.535,4.7952,0;5.5319,2.79,0;4.6645,4.2926,0;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;4.6585,3.2875,0;2.6003,-1.5167,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5711,4.7623,0;6.8921,4.2063,0;6.8947,3.3804,0;6.5739,2.8229,0;5.214,5.1785,0;5.8572,5.1776,0;5.8541,2.4076,0;5.212,2.4058,0;4.1717,4.2077,0;4.4944,4.7628,0;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;4.1663,3.3753,0;

Duplicates DB05444_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.sdf

Formula	C₁₄H₂₁N₄O
MW	261.35
InChIKey	QWVRTSZDKPRPDF-NJKHOOBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.134
PSA	50.95
MR	86.0174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.55282
PM7_Total_Energy_ev	-3034.72603
PM7_Electronic_Energy_ev	-21808.48728
PM7_Dipole_Debye	13.8198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.042
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	296.7
PM7_COSMO_Volue_cubic_ang	326.55
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	12.042
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-7.8765
PM7_Electronigativity_ev	7.8765
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	7.446795372704357
OPENEYE_Name	(5~{S})-5-(piperidin-1-ium-1-ylmethyl)-3-(3-pyridyl)-5,6-dihydro-2~{H}-1,2,4-oxadiazine
SMILES	c1cc(cnc1)C2=NC(CON2)C[NH+]3CCCCC3
Canonical_SMILES	C1CC[NH+](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)/p+1/fC14H21N4O/h17-18H/q+1
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)/p+1/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:40cCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.3996,4.2926,0;6.4025,3.2926,0;5.535,4.7952,0;5.5319,2.79,0;4.6645,4.2926,0;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;4.6585,3.2875,0;2.6003,-1.5167,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5711,4.7623,0;6.8921,4.2063,0;6.8947,3.3804,0;6.5739,2.8229,0;5.214,5.1785,0;5.8572,5.1776,0;5.8541,2.4076,0;5.212,2.4058,0;4.1717,4.2077,0;4.4944,4.7628,0;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;4.1663,3.3753,0;
Duplicates	DB05444_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05444_s0_p7.sdf