CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13819_s0_p7 (11619)

Formula C₁₇H₂₆N₃O

MW 288.41

InChIKey OLTAWOVKGWWERU-FZPFSOHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 2.0787

PSA 43.36

MR 86.5197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.26396

PM7_Total_Energy_ev -3284.96504

PM7_Electronic_Energy_ev -25604.32011

PM7_Dipole_Debye 18.81293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.657

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 345.42

PM7_COSMO_Volue_cubic_ang 387.42

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.657

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 8.091221306631647

OPENEYE_Name diethyl-[2-[3-[(1~{S})-1-phenylpropyl]-1,2,4-oxadiazol-5-yl]ethyl]ammonium

SMILES c1ccc(cc1)C(c2nc(on2)CC[NH+](CC)CC)CC

Canonical_SMILES CC[C@@H](c1ccccc1)c1noc(n1)CC[NH+](CC)CC

InChI 1/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3/p+1/fC17H26N3O/h20H/q+1

InChI_3D 1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:9,10,11,13,14,15,1,2,3,4,5,12,16,6,17,8,7,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;s12;s6s7s13;s7d8;d7;s14s15s16;s8s19;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:2.7934,-3.8546,0;3.2039,-2.9427,0;1.7991,-3.9608,0;2.6141,-2.1288,0;1.2092,-3.1469,0;1.6137,-2.2267,0;;-1.308,.9518,0;2.2063,.3639,0;-4.7788,-.0247,0;-6.0639,2.4949,0;-2.2592,1.2604,0;1.3965,-.2229,0;-4.4702,.9265,0;-5.1127,2.1863,0;-3.2104,1.5691,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;3.0868,-4.2595,0;3.7013,-2.8918,0;1.5958,-4.4177,0;2.8193,-1.6729,0;.712,-3.2,0;2.4997,-.041,0;1.9129,.7688,0;2.6111,.6573,0;-4.3032,-.179,0;-5.2544,.1296,0;-4.9331,-.5003,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;-2.4135,.7848,0;-2.1049,1.736,0;1.1031,.1819,0;1.6899,-.6278,0;-4.9458,1.0808,0;-3.9946,.7722,0;-5.267,1.7107,0;-4.9584,2.6619,0;-3.3647,1.0935,0;-3.0561,2.0446,0;.1819,-1.1031,0;-4.0072,2.3533,0;

Duplicates DB13819_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.sdf

Formula	C₁₇H₂₆N₃O
MW	288.41
InChIKey	OLTAWOVKGWWERU-FZPFSOHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	2.0787
PSA	43.36
MR	86.5197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.26396
PM7_Total_Energy_ev	-3284.96504
PM7_Electronic_Energy_ev	-25604.32011
PM7_Dipole_Debye	18.81293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.657
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	345.42
PM7_COSMO_Volue_cubic_ang	387.42
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.657
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	8.091221306631647
OPENEYE_Name	diethyl-[2-[3-[(1~{S})-1-phenylpropyl]-1,2,4-oxadiazol-5-yl]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2nc(on2)CC[NH+](CC)CC)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)c1noc(n1)CC[NH+](CC)CC
InChI	1/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3/p+1/fC17H26N3O/h20H/q+1
InChI_3D	1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:9,10,11,13,14,15,1,2,3,4,5,12,16,6,17,8,7,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;s12;s6s7s13;s7d8;d7;s14s15s16;s8s19;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:2.7934,-3.8546,0;3.2039,-2.9427,0;1.7991,-3.9608,0;2.6141,-2.1288,0;1.2092,-3.1469,0;1.6137,-2.2267,0;;-1.308,.9518,0;2.2063,.3639,0;-4.7788,-.0247,0;-6.0639,2.4949,0;-2.2592,1.2604,0;1.3965,-.2229,0;-4.4702,.9265,0;-5.1127,2.1863,0;-3.2104,1.5691,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;3.0868,-4.2595,0;3.7013,-2.8918,0;1.5958,-4.4177,0;2.8193,-1.6729,0;.712,-3.2,0;2.4997,-.041,0;1.9129,.7688,0;2.6111,.6573,0;-4.3032,-.179,0;-5.2544,.1296,0;-4.9331,-.5003,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;-2.4135,.7848,0;-2.1049,1.736,0;1.1031,.1819,0;1.6899,-.6278,0;-4.9458,1.0808,0;-3.9946,.7722,0;-5.267,1.7107,0;-4.9584,2.6619,0;-3.3647,1.0935,0;-3.0561,2.0446,0;.1819,-1.1031,0;-4.0072,2.3533,0;
Duplicates	DB13819_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p7.sdf