CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13216_p7 (10946)

Formula C₁₄H₂₀N₃O

MW 246.33

InChIKey IDCHQQSVJAAUQQ-WGSWUQSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 3.08

logP 1.2038

PSA 43.36

MR 72.8887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.41886

PM7_Total_Energy_ev -2835.12138

PM7_Electronic_Energy_ev -19277.1295

PM7_Dipole_Debye 17.5699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.851

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 300.15

PM7_COSMO_Volue_cubic_ang 320.6

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 11.851

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -7.95

PM7_Electronigativity_ev 7.95

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 8.100807485260189

OPENEYE_Name diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]ammonium

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

Canonical_SMILES CC[NH+](CCc1onc(n1)c1ccccc1)CC

InChI 1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1/fC14H20N3O/h17H/q+1

InChI_3D 1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,12,13,1,2,3,4,5,11,14,6,8,7,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s10;s11;s7d8;d7;s12s13s14;s8s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-4.7788,-.0247,0;-6.0639,2.4949,0;-2.2592,1.2604,0;-4.4702,.9265,0;-5.1127,2.1863,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-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;-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;-4.0072,2.3533,0;

Duplicates DB13216_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.sdf

Formula	C₁₄H₂₀N₃O
MW	246.33
InChIKey	IDCHQQSVJAAUQQ-WGSWUQSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	3.08
logP	1.2038
PSA	43.36
MR	72.8887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.41886
PM7_Total_Energy_ev	-2835.12138
PM7_Electronic_Energy_ev	-19277.1295
PM7_Dipole_Debye	17.5699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.851
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	300.15
PM7_COSMO_Volue_cubic_ang	320.6
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	11.851
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-7.95
PM7_Electronigativity_ev	7.95
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	8.100807485260189
OPENEYE_Name	diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]ammonium
SMILES	c1ccc(cc1)c2nc(on2)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCc1onc(n1)c1ccccc1)CC
InChI	1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1/fC14H20N3O/h17H/q+1
InChI_3D	1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,12,13,1,2,3,4,5,11,14,6,8,7,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s10;s11;s7d8;d7;s12s13s14;s8s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-4.7788,-.0247,0;-6.0639,2.4949,0;-2.2592,1.2604,0;-4.4702,.9265,0;-5.1127,2.1863,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-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;-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;-4.0072,2.3533,0;
Duplicates	DB13216_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p7.sdf