CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13681_p7 (11462)

Formula C₁₈H₂₉N₄O

MW 317.45

InChIKey VYWQZAARVNRSTR-GLMNVABGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 2.7066

PSA 55.39

MR 96.4564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.87208

PM7_Total_Energy_ev -3634.59466

PM7_Electronic_Energy_ev -29529.79531

PM7_Dipole_Debye 12.94669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.812

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 378.68

PM7_COSMO_Volue_cubic_ang 430.64

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 11.812

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 7.519284131810847

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

SMILES c1ccc(cc1)c2nc(on2)NCC[NH+](CCCC)CCCC

Canonical_SMILES CCCC[NH+](CCCC)CCNc1onc(n1)c1ccccc1

InChI 1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/p+1/fC18H29N4O/h19,22H/q+1

InChI_3D 1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/p+1

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,3,4,5,17,15,16,18,6,7,8,21,19,20,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s11;s12;s13;s14;;s17;s7d8;d7;s8s17;s15s16s18;s8s20;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/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;-7.1655,2.2236,0;-7.4593,-3.4256,0;-6.4961,1.4807,0;-6.7164,-2.7562,0;-5.8267,.7379,0;-5.9735,-2.0868,0;-5.1572,-.005,0;-5.2307,-1.4173,0;-3.0021,.591,0;-3.7449,-.0784,0;-1.0015,0,0;.3118,.9518,0;-2.2592,1.2604,0;-4.4878,-.7479,0;-.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;-7.537,1.8889,0;-6.7941,2.5583,0;-7.5003,2.595,0;-7.794,-3.0542,0;-7.1246,-3.7971,0;-7.8307,-3.7603,0;-6.1247,1.8154,0;-6.8675,1.146,0;-6.3817,-3.1276,0;-7.0511,-2.3848,0;-5.4552,1.0726,0;-6.1981,.4031,0;-5.6388,-2.4582,0;-6.3082,-1.7153,0;-4.7858,.3297,0;-5.5287,-.3397,0;-4.8959,-1.7888,0;-5.5654,-1.0459,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.0796,.293,0;-3.4102,-.4499,0;-2.3633,1.7495,0;-4.1531,-1.1193,0;

Duplicates DB13681_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.sdf

Formula	C₁₈H₂₉N₄O
MW	317.45
InChIKey	VYWQZAARVNRSTR-GLMNVABGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	2.7066
PSA	55.39
MR	96.4564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.87208
PM7_Total_Energy_ev	-3634.59466
PM7_Electronic_Energy_ev	-29529.79531
PM7_Dipole_Debye	12.94669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.812
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	378.68
PM7_COSMO_Volue_cubic_ang	430.64
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	11.812
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	7.519284131810847
OPENEYE_Name	dibutyl-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]ethyl]ammonium
SMILES	c1ccc(cc1)c2nc(on2)NCC[NH+](CCCC)CCCC
Canonical_SMILES	CCCC[NH+](CCCC)CCNc1onc(n1)c1ccccc1
InChI	1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/p+1/fC18H29N4O/h19,22H/q+1
InChI_3D	1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/p+1
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,3,4,5,17,15,16,18,6,7,8,21,19,20,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s11;s12;s13;s14;;s17;s7d8;d7;s8s17;s15s16s18;s8s20;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/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;-7.1655,2.2236,0;-7.4593,-3.4256,0;-6.4961,1.4807,0;-6.7164,-2.7562,0;-5.8267,.7379,0;-5.9735,-2.0868,0;-5.1572,-.005,0;-5.2307,-1.4173,0;-3.0021,.591,0;-3.7449,-.0784,0;-1.0015,0,0;.3118,.9518,0;-2.2592,1.2604,0;-4.4878,-.7479,0;-.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;-7.537,1.8889,0;-6.7941,2.5583,0;-7.5003,2.595,0;-7.794,-3.0542,0;-7.1246,-3.7971,0;-7.8307,-3.7603,0;-6.1247,1.8154,0;-6.8675,1.146,0;-6.3817,-3.1276,0;-7.0511,-2.3848,0;-5.4552,1.0726,0;-6.1981,.4031,0;-5.6388,-2.4582,0;-6.3082,-1.7153,0;-4.7858,.3297,0;-5.5287,-.3397,0;-4.8959,-1.7888,0;-5.5654,-1.0459,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.0796,.293,0;-3.4102,-.4499,0;-2.3633,1.7495,0;-4.1531,-1.1193,0;
Duplicates	DB13681_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p7.sdf