CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04021_p7 (4321)

Formula C₁₅H₃₁N₂O₂

MW 271.42

InChIKey UXVBAZRPAJEAHR-VPYJDXFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.3611

PSA 42.77

MR 84.3544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.82079

PM7_Total_Energy_ev -3218.63263

PM7_Electronic_Energy_ev -23071.24582

PM7_Dipole_Debye 15.61151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.296

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 355.91

PM7_COSMO_Volue_cubic_ang 378.61

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 11.296

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.602

PM7_Electronigativity_ev 7.602

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 7.82219870059556

OPENEYE_Name ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-ium-4-yl]octyl]formamide

SMILES C(=O)NCCCCCCCC[NH+]1CC(OC(C1)C)C

Canonical_SMILES O=CNCCCCCCCC[N@@H+]1C[C@H](C)O[C@@H](C1)C

InChI 1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/p+1/fC15H31N2O2/h16-17H/q+1

InChI_3D 1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/p+1/t14-,15+

AuxInfo 1/1/N:6,7,9,8,11,10,13,12,15,14,2,3,1,4,5,17,16,18,19/E:(1,2)(11,12)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;;s8;s8;s9;s10;s11;s12;s13;s2s3s14;s1s15;d1;s4s5;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;/rC:6.7845,-8.9119,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;3.9172,-4.1392,0;4.5593,-4.9058,0;3.2752,-3.3725,0;5.2013,-5.6725,0;2.6331,-2.6058,0;5.8434,-6.4392,0;1.9911,-1.8392,0;6.4854,-7.2058,0;.8675,-.4975,0;7.1275,-7.9725,0;5.7996,-9.0845,0;.8675,1.5129,0;7.1055,-9.2952,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.5339,-4.4602,0;4.3006,-3.8181,0;4.9426,-4.5848,0;4.1759,-5.2269,0;2.8918,-3.6935,0;3.6585,-3.0515,0;5.5846,-5.3515,0;4.818,-5.9935,0;2.2498,-2.9269,0;3.0165,-2.2848,0;6.2267,-6.1181,0;5.46,-6.7602,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.8687,-6.8848,0;6.1021,-7.5268,0;7.6199,-7.8861,0;.5465,-.8808,0;

Duplicates DB04021_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.sdf

Formula	C₁₅H₃₁N₂O₂
MW	271.42
InChIKey	UXVBAZRPAJEAHR-VPYJDXFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.3611
PSA	42.77
MR	84.3544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.82079
PM7_Total_Energy_ev	-3218.63263
PM7_Electronic_Energy_ev	-23071.24582
PM7_Dipole_Debye	15.61151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.296
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	355.91
PM7_COSMO_Volue_cubic_ang	378.61
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	11.296
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.602
PM7_Electronigativity_ev	7.602
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	7.82219870059556
OPENEYE_Name	~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-ium-4-yl]octyl]formamide
SMILES	C(=O)NCCCCCCCC[NH+]1CC(OC(C1)C)C
Canonical_SMILES	O=CNCCCCCCCC[N@@H+]1C[C@H](C)O[C@@H](C1)C
InChI	1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/p+1/fC15H31N2O2/h16-17H/q+1
InChI_3D	1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/p+1/t14-,15+
AuxInfo	1/1/N:6,7,9,8,11,10,13,12,15,14,2,3,1,4,5,17,16,18,19/E:(1,2)(11,12)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;;s8;s8;s9;s10;s11;s12;s13;s2s3s14;s1s15;d1;s4s5;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;/rC:6.7845,-8.9119,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;3.9172,-4.1392,0;4.5593,-4.9058,0;3.2752,-3.3725,0;5.2013,-5.6725,0;2.6331,-2.6058,0;5.8434,-6.4392,0;1.9911,-1.8392,0;6.4854,-7.2058,0;.8675,-.4975,0;7.1275,-7.9725,0;5.7996,-9.0845,0;.8675,1.5129,0;7.1055,-9.2952,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.5339,-4.4602,0;4.3006,-3.8181,0;4.9426,-4.5848,0;4.1759,-5.2269,0;2.8918,-3.6935,0;3.6585,-3.0515,0;5.5846,-5.3515,0;4.818,-5.9935,0;2.2498,-2.9269,0;3.0165,-2.2848,0;6.2267,-6.1181,0;5.46,-6.7602,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.8687,-6.8848,0;6.1021,-7.5268,0;7.6199,-7.8861,0;.5465,-.8808,0;
Duplicates	DB04021_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04021_p7.sdf