CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13819_s0_p0 (11618)

Formula C₁₇H₂₅N₃O

MW 287.4

InChIKey OLTAWOVKGWWERU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.4958

PSA 42.16

MR 85.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.73617

PM7_Total_Energy_ev -3277.74794

PM7_Electronic_Energy_ev -24929.00214

PM7_Dipole_Debye 2.20235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 348.72

PM7_COSMO_Volue_cubic_ang 386.8

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.4616805555555556

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

SMILES c1ccc(cc1)C(c2nc(on2)CCN(CC)CC)CC

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.5782,3.8338,0;-5.6473,.5388,0;-2.2592,1.2604,0;1.3965,-.2229,0;-4.3699,2.8557,0;-4.9044,1.2082,0;-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;-5.0672,3.7296,0;-4.0891,3.938,0;-4.6823,4.3228,0;-5.982,.9102,0;-5.3126,.1674,0;-6.0187,.2041,0;-2.1049,1.736,0;-2.4135,.7848,0;1.1031,.1819,0;1.6899,-.6278,0;-3.8808,2.9599,0;-4.8589,2.7516,0;-4.5697,.8368,0;-5.2391,1.5797,0;-3.0561,2.0446,0;-3.3647,1.0935,0;.1819,-1.1031,0;

Duplicates DB13819_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.sdf

Formula	C₁₇H₂₅N₃O
MW	287.4
InChIKey	OLTAWOVKGWWERU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.4958
PSA	42.16
MR	85.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.73617
PM7_Total_Energy_ev	-3277.74794
PM7_Electronic_Energy_ev	-24929.00214
PM7_Dipole_Debye	2.20235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	348.72
PM7_COSMO_Volue_cubic_ang	386.8
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.4616805555555556
OPENEYE_Name	~{N},~{N}-diethyl-2-[3-[(1~{S})-1-phenylpropyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILES	c1ccc(cc1)C(c2nc(on2)CCN(CC)CC)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)c1noc(n1)CCN(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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.5782,3.8338,0;-5.6473,.5388,0;-2.2592,1.2604,0;1.3965,-.2229,0;-4.3699,2.8557,0;-4.9044,1.2082,0;-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;-5.0672,3.7296,0;-4.0891,3.938,0;-4.6823,4.3228,0;-5.982,.9102,0;-5.3126,.1674,0;-6.0187,.2041,0;-2.1049,1.736,0;-2.4135,.7848,0;1.1031,.1819,0;1.6899,-.6278,0;-3.8808,2.9599,0;-4.8589,2.7516,0;-4.5697,.8368,0;-5.2391,1.5797,0;-3.0561,2.0446,0;-3.3647,1.0935,0;.1819,-1.1031,0;
Duplicates	DB13819_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13819_s0_p0.sdf