CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16083 (12816)

Formula C₁₃H₂₆N₂O₄

MW 274.36

InChIKey PAHZPHDAJQIETD-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 0.7159

PSA 98.66

MR 72.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.81506

PM7_Total_Energy_ev -3503.05218

PM7_Electronic_Energy_ev -22104.30661

PM7_Dipole_Debye 3.91058

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 1.413

PM7_COSMO_Area_square_ang 350.75

PM7_COSMO_Volue_cubic_ang 365.88

PM7_Electron_Affinity_ev -1.413

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 11.126

PM7_Global_Hardness_ev 5.563

PM7_Global_Softness_ev 0.17975912277548087

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.39075

PM7_Electrophilicity_ev 1.5479507460003594

OPENEYE_Name ~{N},~{N}'-bis(2-hydroxyethyl)nonanediamide

SMILES C(=O)(CCCCCCCC(=O)NCCO)NCCO

Canonical_SMILES OCCNC(=O)CCCCCCCC(=O)NCCO

InChI 1/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)/f/h14-15H

InChI_3D 1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)

AuxInfo 1/1/N:9,7,8,5,6,3,4,10,11,12,13,1,2,14,15,18,19,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/gE:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;;;s10;s11;s1s10;s2s11;d1;d2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;0,1.7321,0;-4,-8.6603,0;.5,2.5981,0;-4.5,-9.5263,0;-.5,.866,0;-3.5,-7.7942,0;1,0,0;-5,-6.9282,0;1,3.4641,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;.067,2.8481,0;.933,2.3481,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-1,.866,0;-3,-7.7942,0;.75,3.8971,0;-4.75,-10.8253,0;

Duplicates DB16083

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.sdf

Formula	C₁₃H₂₆N₂O₄
MW	274.36
InChIKey	PAHZPHDAJQIETD-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	0.7159
PSA	98.66
MR	72.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.81506
PM7_Total_Energy_ev	-3503.05218
PM7_Electronic_Energy_ev	-22104.30661
PM7_Dipole_Debye	3.91058
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	1.413
PM7_COSMO_Area_square_ang	350.75
PM7_COSMO_Volue_cubic_ang	365.88
PM7_Electron_Affinity_ev	-1.413
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	11.126
PM7_Global_Hardness_ev	5.563
PM7_Global_Softness_ev	0.17975912277548087
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.39075
PM7_Electrophilicity_ev	1.5479507460003594
OPENEYE_Name	~{N},~{N}'-bis(2-hydroxyethyl)nonanediamide
SMILES	C(=O)(CCCCCCCC(=O)NCCO)NCCO
Canonical_SMILES	OCCNC(=O)CCCCCCCC(=O)NCCO
InChI	1/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)/f/h14-15H
InChI_3D	1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
AuxInfo	1/1/N:9,7,8,5,6,3,4,10,11,12,13,1,2,14,15,18,19,16,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/gE:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;;;s10;s11;s1s10;s2s11;d1;d2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;0,1.7321,0;-4,-8.6603,0;.5,2.5981,0;-4.5,-9.5263,0;-.5,.866,0;-3.5,-7.7942,0;1,0,0;-5,-6.9282,0;1,3.4641,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;.067,2.8481,0;.933,2.3481,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-1,.866,0;-3,-7.7942,0;.75,3.8971,0;-4.75,-10.8253,0;
Duplicates	DB16083
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16083.sdf