CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14043 (11778)

Formula C₁₈H₃₇NO₂

MW 299.5

InChIKey HXYVTAGFYLMHSO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 4.9671

PSA 49.33

MR 92.8035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.2165

PM7_Total_Energy_ev -3489.59393

PM7_Electronic_Energy_ev -24626.84607

PM7_Dipole_Debye 2.19442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 1.424

PM7_COSMO_Area_square_ang 423.66

PM7_COSMO_Volue_cubic_ang 441.55

PM7_Electron_Affinity_ev -1.424

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 11.13

PM7_Global_Hardness_ev 5.565

PM7_Global_Softness_ev 0.17969451931716082

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.39125

PM7_Electrophilicity_ev 1.5406901168014375

OPENEYE_Name ~{N}-(2-hydroxyethyl)hexadecanamide

SMILES C(=O)(CCCCCCCCCCCCCCC)NCCO

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCCO

InChI 1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,1,19,21,20/F:m/rA:58nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s1s17;d1;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;1,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;.75,3.8971,0;

Duplicates DB14043

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.sdf

Formula	C₁₈H₃₇NO₂
MW	299.5
InChIKey	HXYVTAGFYLMHSO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	4.9671
PSA	49.33
MR	92.8035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.2165
PM7_Total_Energy_ev	-3489.59393
PM7_Electronic_Energy_ev	-24626.84607
PM7_Dipole_Debye	2.19442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	1.424
PM7_COSMO_Area_square_ang	423.66
PM7_COSMO_Volue_cubic_ang	441.55
PM7_Electron_Affinity_ev	-1.424
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	11.13
PM7_Global_Hardness_ev	5.565
PM7_Global_Softness_ev	0.17969451931716082
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.39125
PM7_Electrophilicity_ev	1.5406901168014375
OPENEYE_Name	~{N}-(2-hydroxyethyl)hexadecanamide
SMILES	C(=O)(CCCCCCCCCCCCCCC)NCCO
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCCO
InChI	1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,1,19,21,20/F:m/rA:58nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s1s17;d1;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;1,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;.75,3.8971,0;
Duplicates	DB14043
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14043.sdf